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

• ChemBase ID: 123510
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(c2c(C(=O)O)cccc2)cnnc1
• Canonical SMILES: OC(=O)c1ccccc1n1cnnc1
• InChI: InChI=1S/C9H7N3O2/c13-9(14)7-3-1-2-4-8(7)12-5-10-11-6-12/h1-6H,(H,13,14)
• InChIKey: PFRSCKSDWKIZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 167626-65-5
• MDL Number: MFCD11983265
• PubChem SID: 162217863
• PubChem CID: 20565781

CALCULATED PROPERTIES

• Acid pKa: 3.5837553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4901148
• LogD (pH = 7.4): -2.919464
• Log P: 0.28864336
• Molar Refractivity: 61.4788 cm^3
• Polarizability: 18.8847 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true