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Triazoles

Organic heterocyclic compounds that consist of a five-membered ring made up of two carbon atoms and three nitrogen atoms.

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1

1-Methyl-1H-1,2,3-benzotriazole-5-carboxylic acid, 97%, Thermo Scientific™

CAS: 305381-67-3 Molecular Formula: C8H7N3O2 Molecular Weight (g/mol): 177.163 MDL Number: MFCD03086163 InChI Key: SGHWYTLJLHVIBQ-UHFFFAOYSA-N Synonym: 1-methyl-1h-1,2,3-benzotriazole-5-carboxylic acid,1-methyl-1h-benzo d 1,2,3 triazole-5-carboxylic acid,1-methyl-1h-benzotriazole-5-carboxylic acid,1h-benzotriazole-5-carboxylic acid, 1-methyl,1-methyl-1,2,3-benzotriazole-5-carboxylic acid,1-methyl-5-benzotriazolecarboxylic acid,1h-benzotriazole-5-carboxylicacid, 1-methyl PubChem CID: 2776549 IUPAC Name: 1-methylbenzotriazole-5-carboxylic acid SMILES: CN1C2=C(C=C(C=C2)C(=O)O)N=N1

PubChem CID 2776549
CAS 305381-67-3
Molecular Weight (g/mol) 177.163
MDL Number MFCD03086163
SMILES CN1C2=C(C=C(C=C2)C(=O)O)N=N1
Synonym 1-methyl-1h-1,2,3-benzotriazole-5-carboxylic acid,1-methyl-1h-benzo d 1,2,3 triazole-5-carboxylic acid,1-methyl-1h-benzotriazole-5-carboxylic acid,1h-benzotriazole-5-carboxylic acid, 1-methyl,1-methyl-1,2,3-benzotriazole-5-carboxylic acid,1-methyl-5-benzotriazolecarboxylic acid,1h-benzotriazole-5-carboxylicacid, 1-methyl
IUPAC Name 1-methylbenzotriazole-5-carboxylic acid
InChI Key SGHWYTLJLHVIBQ-UHFFFAOYSA-N
Molecular Formula C8H7N3O2
2

4-(1H-1,2,4-triazol-1-ylmethyl)benzoic acid, ≥97%, Thermo Scientific™

CAS: 160388-54-5 Molecular Formula: C10H9N3O2 Molecular Weight (g/mol): 203.201 MDL Number: MFCD07187900 InChI Key: DJXUEFGFCMIONN-UHFFFAOYSA-N PubChem CID: 3159714 IUPAC Name: 4-(1,2,4-triazol-1-ylmethyl)benzoic acid SMILES: C1=CC(=CC=C1CN2C=NC=N2)C(=O)O

PubChem CID 3159714
CAS 160388-54-5
Molecular Weight (g/mol) 203.201
MDL Number MFCD07187900
SMILES C1=CC(=CC=C1CN2C=NC=N2)C(=O)O
IUPAC Name 4-(1,2,4-triazol-1-ylmethyl)benzoic acid
InChI Key DJXUEFGFCMIONN-UHFFFAOYSA-N
Molecular Formula C10H9N3O2
7

1-Isopropyl-1H-1,2,3-triazole-4-carboxylic Acid, TRC

CAS: 1249780-66-2 Molecular Formula: C6H9N3O2 Molecular Weight (g/mol): 155.15 Synonym: 1-(1-Methylethyl)-1H-1,2,3-triazole-4-carboxylic Acid1-(Propan-2-yl)-1H-1,2,3-triazole-4-carboxylic Acid1-Isopropyl-1H-1,2,3-triazole-4-carboxylic Acid SMILES: CC(C)n1cc(nn1)C(=O)O

CAS 1249780-66-2
Molecular Weight (g/mol) 155.15
SMILES CC(C)n1cc(nn1)C(=O)O
Synonym 1-(1-Methylethyl)-1H-1,2,3-triazole-4-carboxylic Acid1-(Propan-2-yl)-1H-1,2,3-triazole-4-carboxylic Acid1-Isopropyl-1H-1,2,3-triazole-4-carboxylic Acid
Molecular Formula C6H9N3O2
8

3-(4H-1,2,4-Triazol-4-yl)-benzoic Acid, TRC

CAS: 335255-80-6 Molecular Formula: C9H7N3O2 Molecular Weight (g/mol): 189.17 IUPAC Name: 3-(1,2,4-triazol-4-yl)benzoic acid SMILES: OC(=O)c1cccc(c1)n2cnnc2

CAS 335255-80-6
Molecular Weight (g/mol) 189.17
SMILES OC(=O)c1cccc(c1)n2cnnc2
IUPAC Name 3-(1,2,4-triazol-4-yl)benzoic acid
Molecular Formula C9H7N3O2
9

Methyl 1,2,4-triazole-3-carboxylate, 98%

CAS: 4928-88-5 Molecular Formula: C4H5N3O2 Molecular Weight (g/mol): 127.103 MDL Number: MFCD00135989 InChI Key: QMPFMODFBNEYJH-UHFFFAOYSA-N PubChem CID: 2735089 IUPAC Name: methyl 1H-1,2,4-triazole-5-carboxylate SMILES: COC(=O)C1=NC=NN1

PubChem CID 2735089
CAS 4928-88-5
Molecular Weight (g/mol) 127.103
MDL Number MFCD00135989
SMILES COC(=O)C1=NC=NN1
IUPAC Name methyl 1H-1,2,4-triazole-5-carboxylate
InChI Key QMPFMODFBNEYJH-UHFFFAOYSA-N
Molecular Formula C4H5N3O2
10

Methyl 1,2,4-triazole-3-carboxylate, 98%

CAS: 4928-88-5 Molecular Formula: C4H5N3O2 Molecular Weight (g/mol): 127.1 InChI Key: QMPFMODFBNEYJH-UHFFFAOYSA-N PubChem CID: 2735089 IUPAC Name: methyl 1H-1,2,4-triazole-5-carboxylate SMILES: COC(=O)C1=NC=NN1

PubChem CID 2735089
CAS 4928-88-5
Molecular Weight (g/mol) 127.1
SMILES COC(=O)C1=NC=NN1
IUPAC Name methyl 1H-1,2,4-triazole-5-carboxylate
InChI Key QMPFMODFBNEYJH-UHFFFAOYSA-N
Molecular Formula C4H5N3O2
11

1-Aminobenzotriazole, 98%

CAS: 1614-12-6 Molecular Formula: C6H6N4 Molecular Weight (g/mol): 134.14 MDL Number: MFCD00132902 InChI Key: JCXKHYLLVKZPKE-UHFFFAOYSA-N Synonym: 1-aminobenzotriazole,1h-benzotriazol-1-amine,1h-benzo d 1,2,3 triazol-1-amine,1-benzotriazolamine,1-abtz,1h-1,2,3-benzotriazol-1-amine,1h-1,2,3-benzotriazol-1-ylamine,1,2,3-benzotriazol-1-amine,benzotriazolylamine,1-benzotriazolylamine PubChem CID: 1367 IUPAC Name: benzotriazol-1-amine SMILES: C1=CC=C2C(=C1)N=NN2N

PubChem CID 1367
CAS 1614-12-6
Molecular Weight (g/mol) 134.14
MDL Number MFCD00132902
SMILES C1=CC=C2C(=C1)N=NN2N
Synonym 1-aminobenzotriazole,1h-benzotriazol-1-amine,1h-benzo d 1,2,3 triazol-1-amine,1-benzotriazolamine,1-abtz,1h-1,2,3-benzotriazol-1-amine,1h-1,2,3-benzotriazol-1-ylamine,1,2,3-benzotriazol-1-amine,benzotriazolylamine,1-benzotriazolylamine
IUPAC Name benzotriazol-1-amine
InChI Key JCXKHYLLVKZPKE-UHFFFAOYSA-N
Molecular Formula C6H6N4
12

Deferasirox-d4, TRC

CAS: 1133425-75-8 Molecular Formula: C21 2H4 H11 N3 O4 Molecular Weight (g/mol): 377.39 Synonym: Benzoic-2,3,5,6-d4 acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-,4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic-2,3,5,6-d4 acid IUPAC Name: 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-2,3,5,6-tetradeuteriobenzoic acid SMILES: [2H]c1c([2H])c(c([2H])c([2H])c1C(=O)O)n2nc(nc2c3ccccc3O)c4ccccc4O

CAS 1133425-75-8
Molecular Weight (g/mol) 377.39
SMILES [2H]c1c([2H])c(c([2H])c([2H])c1C(=O)O)n2nc(nc2c3ccccc3O)c4ccccc4O
Synonym Benzoic-2,3,5,6-d4 acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-,4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic-2,3,5,6-d4 acid
IUPAC Name 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]-2,3,5,6-tetradeuteriobenzoic acid
Molecular Formula C21 2H4 H11 N3 O4
13

Carfentrazone, TRC

CAS: 128621-72-7 Molecular Formula: C13 H10 Cl2 F3 N3 O3 Molecular Weight (g/mol): 384.14 Synonym: α,2-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluorobenzenepropanoic acid,2-Chloro-3-[2-chloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluorophenyl]propionic acid,Aim EC,Carfentrazone,Oratio IUPAC Name: 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid SMILES: CC1=NN(C(=O)N1C(F)F)c2cc(CC(Cl)C(=O)O)c(Cl)cc2F

CAS 128621-72-7
Molecular Weight (g/mol) 384.14
SMILES CC1=NN(C(=O)N1C(F)F)c2cc(CC(Cl)C(=O)O)c(Cl)cc2F
Synonym α,2-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluorobenzenepropanoic acid,2-Chloro-3-[2-chloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluorophenyl]propionic acid,Aim EC,Carfentrazone,Oratio
IUPAC Name 2-chloro-3-[2-chloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]-4-fluorophenyl]propanoic acid
Molecular Formula C13 H10 Cl2 F3 N3 O3
14

Deferasirox, TRC

CAS: 201530-41-8 Molecular Formula: C21 H15 N3 O4 Molecular Weight (g/mol): 373.36 Synonym: Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-,4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid,4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid,Asunra,Deferasirox,Exjade,ICL 670,ICL 670A,Jadenu IUPAC Name: 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid SMILES: OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O

CAS 201530-41-8
Molecular Weight (g/mol) 373.36
SMILES OC(=O)c1ccc(cc1)n2nc(nc2c3ccccc3O)c4ccccc4O
Synonym Benzoic acid, 4-[3,5-bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]-,4-[3,5-Bis(2-hydroxyphenyl)-1H-1,2,4-triazol-1-yl]benzoic acid,4-[3,5-Bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid,Asunra,Deferasirox,Exjade,ICL 670,ICL 670A,Jadenu
IUPAC Name 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
Molecular Formula C21 H15 N3 O4