1-benzyl-1H-1,2,4-triazole-3-carboxylic acid

• ChemBase ID: 180443
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(nc(nc1)C(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ncn(n1)Cc1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-10(15)9-11-7-13(12-9)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,14,15)
• InChIKey: NECVCOZCCWXGLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-1,2,4-triazole-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-1,2,4-triazole-3-carboxylic acid
• Synonyms: 1-(Phenylmethyl)-1H-1,2,4-triazole-3-carboxylic acid

Database IDs

• CAS Number: 138624-97-2
• PubChem SID: 164236353
• PubChem CID: 15707919

CALCULATED PROPERTIES

• Acid pKa: 2.7736053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0350631
• LogD (pH = 7.4): -1.9133523
• Log P: 1.6396221
• Molar Refractivity: 65.6652 cm^3
• Polarizability: 19.992468 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true