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

• ChemBase ID: 34113
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(ccccc1c1nc[nH]n1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,(H,13,14)(H,10,11,12)
• InChIKey: FLMBEEBBZPJTCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-3-yl)benzoic acid; 2-(1H-1,2,4-triazol-5-yl)benzoic acid
• IUPAC Traditional name: 2-(1H-1,2,4-triazol-3-yl)benzoic acid; 2-(2H-1,2,4-triazol-3-yl)benzoic acid
• Synonyms: 2-(1H-1,2,4-Triazol-3-yl)benzoic acid; 2-(1H-1,2,4-triazol-5-yl)benzoic acid

Database IDs

• CAS Number: 35257-24-0
• MDL Number: MFCD20502465; MFCD12027005
• PubChem SID: 160997420
• PubChem CID: 25219503

CALCULATED PROPERTIES

• Acid pKa: 3.0983076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99854755
• LogD (pH = 7.4): -2.2233622
• Log P: 1.0680957
• Molar Refractivity: 61.2773 cm^3
• Polarizability: 18.873362 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false