3-(1H-1,2,4-triazol-1-yl)benzoic acid

• ChemBase ID: 92493
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1cncn1c1cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)n1cncn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-2-1-3-8(4-7)12-6-10-5-11-12/h1-6H,(H,13,14)
• InChIKey: SZKWCOCFEIVCAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,4-triazol-1-yl)benzoic acid
• IUPAC Traditional name: 3-(1,2,4-triazol-1-yl)benzoic acid
• Synonyms: 3-(1H-1,2,4-triazol-1-yl)benzoic acid; 3-(1H-1,2,4-Triazol-1-yl)benzoic acid 97%; 3-[1,2,4]Triazol-1-yl-benzoic acid

Database IDs

• CAS Number: 167626-64-4
• MDL Number: MFCD08271895
• PubChem SID: 162079191
• PubChem CID: 22224944

CALCULATED PROPERTIES

• Acid pKa: 3.9361656
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54450434
• LogD (pH = 7.4): -2.166455
• Log P: 1.0301276
• Molar Refractivity: 50.85 cm^3
• Polarizability: 18.867819 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%