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

• ChemBase ID: 124333
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: n1c([nH]nc1Cl)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1[nH]nc(n1)Cl
• InChI: InChI=1S/C9H6ClN3O2/c10-9-11-7(12-13-9)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)(H,11,12,13)
• InChIKey: FXHPTDNLKRJKAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218686
• PubChem CID: 49652016

CALCULATED PROPERTIES

• Acid pKa: 3.8519044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5286804
• LogD (pH = 7.4): -1.1326395
• Log P: 2.1818137
• Molar Refractivity: 66.7759 cm^3
• Polarizability: 20.93065 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true