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Azoles

Organic compounds that consist of five-membered heterocyclic molecules containing a nitrogen atom and at least one other non-carbon atom as part of the ring.
Imidazoles (34)
Isoxazoles (4)
Oxazoles (2)
Pyrazoles (9)
Thiadiazoles (5)
Thiazoles (16)
Triazoles (20)

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1

2-Aminothiazole-4-carboxamide (~15% Inorganics), TRC

CAS: 118452-02-1 Molecular Formula: C4 H5 N3 O S Molecular Weight (g/mol): 143.17 Synonym: 2-Amino-4-thiazolecarboxamide,2-Aminothiazole-4-carboxylic Acid Amide,NSC 85079 IUPAC Name: 2-aminothiazole-4-carboxamide SMILES: NC(=O)c1csc(N)n1

CAS 118452-02-1
Molecular Weight (g/mol) 143.17
SMILES NC(=O)c1csc(N)n1
Synonym 2-Amino-4-thiazolecarboxamide,2-Aminothiazole-4-carboxylic Acid Amide,NSC 85079
IUPAC Name 2-aminothiazole-4-carboxamide
Molecular Formula C4 H5 N3 O S
2

1-phenyl-1H-imidazole-2-carbaldehyde, Thermo Scientific™

CAS: 6002-15-9 Molecular Formula: C10H8N2O Molecular Weight (g/mol): 172.187 InChI Key: VJDRBJPZIHUDNE-UHFFFAOYSA-N Synonym: 1-phenyl-1h-imidazole-2-carbaldehyde,1h-imidazole-2-carboxaldehyde, 1-phenyl,1h-imidazole-2-carbaldehyde, 1-phenyl,1-phenyl-2-formylimidazole,1-phenylimidazole-2-carboxaldehyde PubChem CID: 6424701 IUPAC Name: 1-phenylimidazole-2-carbaldehyde SMILES: C1=CC=C(C=C1)N2C=CN=C2C=O

PubChem CID 6424701
CAS 6002-15-9
Molecular Weight (g/mol) 172.187
SMILES C1=CC=C(C=C1)N2C=CN=C2C=O
Synonym 1-phenyl-1h-imidazole-2-carbaldehyde,1h-imidazole-2-carboxaldehyde, 1-phenyl,1h-imidazole-2-carbaldehyde, 1-phenyl,1-phenyl-2-formylimidazole,1-phenylimidazole-2-carboxaldehyde
IUPAC Name 1-phenylimidazole-2-carbaldehyde
InChI Key VJDRBJPZIHUDNE-UHFFFAOYSA-N
Molecular Formula C10H8N2O
3

2-Ethylthio-1,3,4-thiadiazole-5-thiol, 97%, Thermo Scientific Chemicals

CAS: 37147-15-2 Molecular Formula: C4H6N2S3 Molecular Weight (g/mol): 178.29 MDL Number: MFCD00186131 InChI Key: JLJYQXMUUKOBBO-UHFFFAOYSA-N Synonym: 2-ethylthio-1,3,4-thiadiazole-5-thiol,5-ethylthio-1,3,4-thiadiazole-2-thiol,5-ethylsulfanyl-1,3,4-thiadiazole-2-thiol,2-ethylthio-1,3,4-thiazole-5-thiol,5-ethylthio-1,3,4-thiadiazole-2 3h-thione,5-ethylsulfanyl-1,3,4-thiadiazole-2 3h-thione,acmc-1cszq,5-ethylthio-3h-1,3,4-thiadiazole-2-thione PubChem CID: 1201366 IUPAC Name: 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione SMILES: CCSC1=NNC(=S)S1

PubChem CID 1201366
CAS 37147-15-2
Molecular Weight (g/mol) 178.29
MDL Number MFCD00186131
SMILES CCSC1=NNC(=S)S1
Synonym 2-ethylthio-1,3,4-thiadiazole-5-thiol,5-ethylthio-1,3,4-thiadiazole-2-thiol,5-ethylsulfanyl-1,3,4-thiadiazole-2-thiol,2-ethylthio-1,3,4-thiazole-5-thiol,5-ethylthio-1,3,4-thiadiazole-2 3h-thione,5-ethylsulfanyl-1,3,4-thiadiazole-2 3h-thione,acmc-1cszq,5-ethylthio-3h-1,3,4-thiadiazole-2-thione
IUPAC Name 5-ethylsulfanyl-3H-1,3,4-thiadiazole-2-thione
InChI Key JLJYQXMUUKOBBO-UHFFFAOYSA-N
Molecular Formula C4H6N2S3
4

2-Phenylbenzimidazole-5-sulfonic acid, 98%

CAS: 27503-81-7 Molecular Formula: C13H10N2O3S Molecular Weight (g/mol): 274.29 MDL Number: MFCD00053007 InChI Key: UVCJGUGAGLDPAA-UHFFFAOYSA-N Synonym: ensulizole,2-phenylbenzimidazole-5-sulfonic acid,phenylbenzimidazole sulfonic acid,2-phenyl-1h-benzo d imidazole-5-sulfonic acid,2-phenyl-1h-benzo d imidazole-6-sulfonic acid,1h-benzimidazole-5-sulfonic acid, 2-phenyl,unii-9yq9di1w42,2-phenyl-1h-benzimidazole-5-sulfonic acid,parsol hs,2-phenyl-5-benzimidazolesulfonic acid PubChem CID: 33919 IUPAC Name: 2-phenyl-3H-benzimidazole-5-sulfonic acid SMILES: OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1

PubChem CID 33919
CAS 27503-81-7
Molecular Weight (g/mol) 274.29
MDL Number MFCD00053007
SMILES OS(=O)(=O)C1=CC=C2N=C(NC2=C1)C1=CC=CC=C1
Synonym ensulizole,2-phenylbenzimidazole-5-sulfonic acid,phenylbenzimidazole sulfonic acid,2-phenyl-1h-benzo d imidazole-5-sulfonic acid,2-phenyl-1h-benzo d imidazole-6-sulfonic acid,1h-benzimidazole-5-sulfonic acid, 2-phenyl,unii-9yq9di1w42,2-phenyl-1h-benzimidazole-5-sulfonic acid,parsol hs,2-phenyl-5-benzimidazolesulfonic acid
IUPAC Name 2-phenyl-3H-benzimidazole-5-sulfonic acid
InChI Key UVCJGUGAGLDPAA-UHFFFAOYSA-N
Molecular Formula C13H10N2O3S
5

1-Methylsulfonyl-1H-benzotriazole, 97%

CAS: 37073-15-7 Molecular Formula: C7H7N3O2S Molecular Weight (g/mol): 197.21 MDL Number: MFCD00595638 InChI Key: OMMZSDGGKVRGGP-UHFFFAOYSA-N Synonym: 1-methylsulfonyl-1h-benzotriazole,1-methylsulfonyl-1h-benzo d 1,2,3 triazole,1-methanesulfonyl-1h-benzotriazole,1-methanesulfonyl-1,2,3-benzotriazole,acmc-20ap9j,cambridge id 5284919,methylsulfonyl benzotriazole,1-methylsulfonyl benzotriazole,1-methylsulphonyl-1h-benzotriazole PubChem CID: 792044 SMILES: CS(=O)(=O)N1N=NC2=CC=CC=C12

PubChem CID 792044
CAS 37073-15-7
Molecular Weight (g/mol) 197.21
MDL Number MFCD00595638
SMILES CS(=O)(=O)N1N=NC2=CC=CC=C12
Synonym 1-methylsulfonyl-1h-benzotriazole,1-methylsulfonyl-1h-benzo d 1,2,3 triazole,1-methanesulfonyl-1h-benzotriazole,1-methanesulfonyl-1,2,3-benzotriazole,acmc-20ap9j,cambridge id 5284919,methylsulfonyl benzotriazole,1-methylsulfonyl benzotriazole,1-methylsulphonyl-1h-benzotriazole
InChI Key OMMZSDGGKVRGGP-UHFFFAOYSA-N
Molecular Formula C7H7N3O2S
6

Ethyl 3-methylisoxazole-4-carboxylate, 97%

CAS: 20328-15-8 Molecular Formula: C7H9NO3 Molecular Weight (g/mol): 155.153 MDL Number: MFCD01075736 InChI Key: AEWHICNMVQOWJE-UHFFFAOYSA-N Synonym: ethyl 3-methylisoxazole-4-carboxylate,ethyl 3-methyl-isoxazole-4-carboxylate,4-isoxazolecarboxylic acid, 3-methyl-, ethyl ester,acmc-20akze,ethyl 3-methyl-4-isoxazolecarboxylate,3-methyl-4-isoxazolecarboxylic acid ethyl ester,3-methyl-isoxazole-4-carboxylic acid ethyl ester,4-isoxazolecarboxylicacid, 3-methyl-, ethyl ester,3-methyl-4-isoxazolecarboxylic acid, ethyl ester,3-methylisoxazole-4-carboxylic acid ethyl ester PubChem CID: 317668 IUPAC Name: ethyl 3-methyl-1,2-oxazole-4-carboxylate SMILES: CCOC(=O)C1=CON=C1C

PubChem CID 317668
CAS 20328-15-8
Molecular Weight (g/mol) 155.153
MDL Number MFCD01075736
SMILES CCOC(=O)C1=CON=C1C
Synonym ethyl 3-methylisoxazole-4-carboxylate,ethyl 3-methyl-isoxazole-4-carboxylate,4-isoxazolecarboxylic acid, 3-methyl-, ethyl ester,acmc-20akze,ethyl 3-methyl-4-isoxazolecarboxylate,3-methyl-4-isoxazolecarboxylic acid ethyl ester,3-methyl-isoxazole-4-carboxylic acid ethyl ester,4-isoxazolecarboxylicacid, 3-methyl-, ethyl ester,3-methyl-4-isoxazolecarboxylic acid, ethyl ester,3-methylisoxazole-4-carboxylic acid ethyl ester
IUPAC Name ethyl 3-methyl-1,2-oxazole-4-carboxylate
InChI Key AEWHICNMVQOWJE-UHFFFAOYSA-N
Molecular Formula C7H9NO3
7

1H-Benzotriazole, 99%

CAS: 95-14-7 Molecular Formula: C6H5N3 Molecular Weight (g/mol): 119.127 MDL Number: MFCD00005699 InChI Key: QRUDEWIWKLJBPS-UHFFFAOYSA-N Synonym: 1h-benzotriazole,benzotriazole,1,2,3-benzotriazole,1h-benzo d 1,2,3 triazole,azimidobenzene,1h-1,2,3-benzotriazole,aziminobenzene,benztriazole,benzene azimide,benzisotriazole PubChem CID: 7220 ChEBI: CHEBI:75331 IUPAC Name: 2H-benzotriazole SMILES: C1=CC2=NNN=C2C=C1

PubChem CID 7220
CAS 95-14-7
Molecular Weight (g/mol) 119.127
ChEBI CHEBI:75331
MDL Number MFCD00005699
SMILES C1=CC2=NNN=C2C=C1
Synonym 1h-benzotriazole,benzotriazole,1,2,3-benzotriazole,1h-benzo d 1,2,3 triazole,azimidobenzene,1h-1,2,3-benzotriazole,aziminobenzene,benztriazole,benzene azimide,benzisotriazole
IUPAC Name 2H-benzotriazole
InChI Key QRUDEWIWKLJBPS-UHFFFAOYSA-N
Molecular Formula C6H5N3
8

3-Amino-4-ethyl-1H-pyrazole, 98%

CAS: 43024-15-3 Molecular Formula: C5H9N3 Molecular Weight (g/mol): 111.15 MDL Number: MFCD06797570 InChI Key: RDCODVKTTJWFAR-UHFFFAOYSA-N Synonym: 4-ethyl-1h-pyrazol-3-amine,3-amino-4-ethylpyrazole,3-amino-4-ethyl-1h-pyrazole,4-ethyl-2h-pyrazol-3-amine,3-amino-4-ethyl pyrazole,4-ethyl-1h-pyrazol-3-ylamine,1h-pyrazol-3-amine, 4-ethyl PubChem CID: 11789157 IUPAC Name: 4-ethyl-1H-pyrazol-5-amine SMILES: CCC1=C(N)NN=C1

PubChem CID 11789157
CAS 43024-15-3
Molecular Weight (g/mol) 111.15
MDL Number MFCD06797570
SMILES CCC1=C(N)NN=C1
Synonym 4-ethyl-1h-pyrazol-3-amine,3-amino-4-ethylpyrazole,3-amino-4-ethyl-1h-pyrazole,4-ethyl-2h-pyrazol-3-amine,3-amino-4-ethyl pyrazole,4-ethyl-1h-pyrazol-3-ylamine,1h-pyrazol-3-amine, 4-ethyl
IUPAC Name 4-ethyl-1H-pyrazol-5-amine
InChI Key RDCODVKTTJWFAR-UHFFFAOYSA-N
Molecular Formula C5H9N3
9

1-Ethyl-3-methylimidazolium tetrafluoroborate, 98+% (dry wt.), may cont. up to 3% water

CAS: 143314-16-3 Molecular Formula: C6H11BF4N2 Molecular Weight (g/mol): 197.97 MDL Number: MFCD00216668 InChI Key: CUNYTRQQXKCRTJ-UHFFFAOYSA-N Synonym: 1-ethyl-3-methylimidazolium tetrafluoroborate,1-ethyl-3-methyl-1h-imidazol-3-ium tetrafluoroborate,emimbf4,basionics™ ee 03,acmc-209cq9,dsstox_cid_29074,dsstox_rid_83293,dsstox_gsid_49218,ksc174g8n,1-methyl-3-ethylimidazolium tetrafluoroborate PubChem CID: 2769348 IUPAC Name: 1-ethyl-3-methylimidazol-3-ium;tetrafluoroborate SMILES: F[B-](F)(F)F.CCN1C=C[N+](C)=C1

PubChem CID 2769348
CAS 143314-16-3
Molecular Weight (g/mol) 197.97
MDL Number MFCD00216668
SMILES F[B-](F)(F)F.CCN1C=C[N+](C)=C1
Synonym 1-ethyl-3-methylimidazolium tetrafluoroborate,1-ethyl-3-methyl-1h-imidazol-3-ium tetrafluoroborate,emimbf4,basionics™ ee 03,acmc-209cq9,dsstox_cid_29074,dsstox_rid_83293,dsstox_gsid_49218,ksc174g8n,1-methyl-3-ethylimidazolium tetrafluoroborate
IUPAC Name 1-ethyl-3-methylimidazol-3-ium;tetrafluoroborate
InChI Key CUNYTRQQXKCRTJ-UHFFFAOYSA-N
Molecular Formula C6H11BF4N2
10

1-(trans-Cinnamoyl)imidazole, 98%, Thermo Scientific Chemicals

CAS: 1138-15-4 Molecular Formula: C12H10N2O Molecular Weight (g/mol): 198.225 MDL Number: MFCD00005288 InChI Key: XVGXMXZUJNAGFZ-VOTSOKGWSA-N Synonym: n-trans-cinnamoylimidazole,trans-cinnamoylimidazole,imidazole, 1-cinnamoyl-, e,imidazole, 1-cinnamoyl-, trans,imidazole, trans,1-trans-cinnamoyl imidazole,imidazole, e,e-1-1h-imidazol-1-yl-3-phenylprop-2-en-1-one,1h-imidazole, e,2e-1-imidazolyl-3-phenylprop-2-en-1-one PubChem CID: 5357650 IUPAC Name: (E)-1-imidazol-1-yl-3-phenylprop-2-en-1-one SMILES: C1=CC=C(C=C1)C=CC(=O)N2C=CN=C2

PubChem CID 5357650
CAS 1138-15-4
Molecular Weight (g/mol) 198.225
MDL Number MFCD00005288
SMILES C1=CC=C(C=C1)C=CC(=O)N2C=CN=C2
Synonym n-trans-cinnamoylimidazole,trans-cinnamoylimidazole,imidazole, 1-cinnamoyl-, e,imidazole, 1-cinnamoyl-, trans,imidazole, trans,1-trans-cinnamoyl imidazole,imidazole, e,e-1-1h-imidazol-1-yl-3-phenylprop-2-en-1-one,1h-imidazole, e,2e-1-imidazolyl-3-phenylprop-2-en-1-one
IUPAC Name (E)-1-imidazol-1-yl-3-phenylprop-2-en-1-one
InChI Key XVGXMXZUJNAGFZ-VOTSOKGWSA-N
Molecular Formula C12H10N2O
11

1-Butyl-3-methylimidazolium chloride, 98+%

CAS: 79917-90-1 Molecular Formula: C8H15ClN2 Molecular Weight (g/mol): 174.67 MDL Number: MFCD03095425 InChI Key: FHDQNOXQSTVAIC-UHFFFAOYSA-M Synonym: 1-butyl-3-methylimidazolium chloride,3-butyl-1-methyl-1h-imidazol-3-ium chloride,1-n-butyl-3-methylimidazolium chloride,bmimcl,bmim cl,c4mim chloride,dsstox_cid_11461,dsstox_rid_78878,dsstox_gsid_31461 PubChem CID: 2734161 IUPAC Name: 1-butyl-3-methylimidazol-3-ium;chloride SMILES: [Cl-].CCCCN1C=C[N+](C)=C1

PubChem CID 2734161
CAS 79917-90-1
Molecular Weight (g/mol) 174.67
MDL Number MFCD03095425
SMILES [Cl-].CCCCN1C=C[N+](C)=C1
Synonym 1-butyl-3-methylimidazolium chloride,3-butyl-1-methyl-1h-imidazol-3-ium chloride,1-n-butyl-3-methylimidazolium chloride,bmimcl,bmim cl,c4mim chloride,dsstox_cid_11461,dsstox_rid_78878,dsstox_gsid_31461
IUPAC Name 1-butyl-3-methylimidazol-3-ium;chloride
InChI Key FHDQNOXQSTVAIC-UHFFFAOYSA-M
Molecular Formula C8H15ClN2
12

1-Butyl-3-methylimidazolium tetrafluoroborate, 98+%

CAS: 174501-65-6 Molecular Formula: C8H15BF4N2 Molecular Weight (g/mol): 226.03 MDL Number: MFCD03095449 InChI Key: LSBXQLQATZTAPE-UHFFFAOYSA-N Synonym: 1-butyl-3-methylimidazolium tetrafluoroborate,1-n-butyl-3-methylimidazolium tetrafluoroborate,3-butyl-1-methyl-1h-imidazol-3-ium tetrafluoroborate,unii-t2tvz2306t,bmimbf4,butylmethylimidazolium tetrafluoroborate,1-butyl-3-methylimidazolium terafluoroborate,1-methyl-3-butylimidazolium tetrafluoroborate,c4mim tetrafluoroborate,1-butyl-3-methyl-1h-imidazol-3-ium tetrafluoroborate PubChem CID: 2734178 IUPAC Name: 1-butyl-3-methylimidazol-3-ium;tetrafluoroborate SMILES: F[B-](F)(F)F.CCCCN1C=C[N+](C)=C1

PubChem CID 2734178
CAS 174501-65-6
Molecular Weight (g/mol) 226.03
MDL Number MFCD03095449
SMILES F[B-](F)(F)F.CCCCN1C=C[N+](C)=C1
Synonym 1-butyl-3-methylimidazolium tetrafluoroborate,1-n-butyl-3-methylimidazolium tetrafluoroborate,3-butyl-1-methyl-1h-imidazol-3-ium tetrafluoroborate,unii-t2tvz2306t,bmimbf4,butylmethylimidazolium tetrafluoroborate,1-butyl-3-methylimidazolium terafluoroborate,1-methyl-3-butylimidazolium tetrafluoroborate,c4mim tetrafluoroborate,1-butyl-3-methyl-1h-imidazol-3-ium tetrafluoroborate
IUPAC Name 1-butyl-3-methylimidazol-3-ium;tetrafluoroborate
InChI Key LSBXQLQATZTAPE-UHFFFAOYSA-N
Molecular Formula C8H15BF4N2
13
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1,1'-Carbonyldiimidazole, 97%

CAS: 530-62-1 Molecular Formula: C7H6N4O Molecular Weight (g/mol): 162.15 MDL Number: MFCD00005286 InChI Key: PFKFTWBEEFSNDU-UHFFFAOYSA-N Synonym: 1,1'-carbonyldiimidazole,n,n'-carbonyldiimidazole,carbonyldiimidazole,di 1h-imidazol-1-yl methanone,n,n-carbonyldiimidazole,1h-imidazole, 1,1'-carbonylbis,1,1'-carbonylbis-1h-imidazole,carbonyl diimidazole,diimidazol-1-yl ketone,1,1-carbonyldiimidazole PubChem CID: 68263 IUPAC Name: di(imidazol-1-yl)methanone SMILES: O=C(N1C=CN=C1)N1C=CN=C1

PubChem CID 68263
CAS 530-62-1
Molecular Weight (g/mol) 162.15
MDL Number MFCD00005286
SMILES O=C(N1C=CN=C1)N1C=CN=C1
Synonym 1,1'-carbonyldiimidazole,n,n'-carbonyldiimidazole,carbonyldiimidazole,di 1h-imidazol-1-yl methanone,n,n-carbonyldiimidazole,1h-imidazole, 1,1'-carbonylbis,1,1'-carbonylbis-1h-imidazole,carbonyl diimidazole,diimidazol-1-yl ketone,1,1-carbonyldiimidazole
IUPAC Name di(imidazol-1-yl)methanone
InChI Key PFKFTWBEEFSNDU-UHFFFAOYSA-N
Molecular Formula C7H6N4O
14

1,2,4-1H-Triazole, 99.5%

CAS: 288-88-0 Molecular Formula: C2H3N3 Molecular Weight (g/mol): 69.06 MDL Number: MFCD00005228 InChI Key: NSPMIYGKQJPBQR-UHFFFAOYSA-N Synonym: 1,2,4-triazole,4h-1,2,4-triazole,pyrrodiazole,s-triazole,1,2,4-1h-triazole,1h-1,2,4-triazol,unii-10ms0y1rdi,1,2,4 triazole,1,2,4-triazol,4h-1,2,4-triazole van PubChem CID: 9257 ChEBI: CHEBI:35550 IUPAC Name: 1H-1,2,4-triazole SMILES: C1=NC=NN1

PubChem CID 9257
CAS 288-88-0
Molecular Weight (g/mol) 69.06
ChEBI CHEBI:35550
MDL Number MFCD00005228
SMILES C1=NC=NN1
Synonym 1,2,4-triazole,4h-1,2,4-triazole,pyrrodiazole,s-triazole,1,2,4-1h-triazole,1h-1,2,4-triazol,unii-10ms0y1rdi,1,2,4 triazole,1,2,4-triazol,4h-1,2,4-triazole van
IUPAC Name 1H-1,2,4-triazole
InChI Key NSPMIYGKQJPBQR-UHFFFAOYSA-N
Molecular Formula C2H3N3
15

3-(4,5-Diphenyl-1,3-oxazol-2-yl)propanoic acid, 97%, Thermo Scientific™

CAS: 21256-18-8 Molecular Formula: C18H15NO3 Molecular Weight (g/mol): 293.32 MDL Number: MFCD00215977 InChI Key: OFPXSFXSNFPTHF-UHFFFAOYSA-N Synonym: oxaprozin,daypro,alvo,3-4,5-diphenyl-1,3-oxazol-2-yl propanoic acid,oxaprozine,3-4,5-diphenyloxazol-2-yl propanoic acid,deflam,oxaprozina,oxaprozinum,voir PubChem CID: 4614 ChEBI: CHEBI:7822 IUPAC Name: 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid SMILES: OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1

PubChem CID 4614
CAS 21256-18-8
Molecular Weight (g/mol) 293.32
ChEBI CHEBI:7822
MDL Number MFCD00215977
SMILES OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
Synonym oxaprozin,daypro,alvo,3-4,5-diphenyl-1,3-oxazol-2-yl propanoic acid,oxaprozine,3-4,5-diphenyloxazol-2-yl propanoic acid,deflam,oxaprozina,oxaprozinum,voir
IUPAC Name 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoic acid
InChI Key OFPXSFXSNFPTHF-UHFFFAOYSA-N
Molecular Formula C18H15NO3