2-(3-hydroxy-1H-1,2,4-triazol-5-yl)benzoic acid

• ChemBase ID: 120805
• Molecular Formular: C9H7N3O3
• Molecular Mass: 205.17018
• Monoisotopic Mass: 205.0487411
• SMILES: n1c([nH]nc1O)c1c(C(=O)O)cccc1
• Canonical SMILES: Oc1n[nH]c(n1)c1ccccc1C(=O)O
• InChI: InChI=1S/C9H7N3O3/c13-8(14)6-4-2-1-3-5(6)7-10-9(15)12-11-7/h1-4H,(H,13,14)(H2,10,11,12,15)
• InChIKey: LYKVXQYFBOHUKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215158
• PubChem CID: 56761928

CALCULATED PROPERTIES

• Acid pKa: 3.195414
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.63314587
• LogD (pH = 7.4): -1.798818
• Log P: 1.648484
• Molar Refractivity: 63.2042 cm^3
• Polarizability: 19.528711 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true