2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetic acid

• ChemBase ID: 124316
• Molecular Formular: C10H8ClN3O2
• Molecular Mass: 237.64242
• Monoisotopic Mass: 237.03050419
• SMILES: n1c(n[nH]c1CC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClN3O2/c11-7-3-1-6(2-4-7)10-12-8(13-14-10)5-9(15)16/h1-4H,5H2,(H,15,16)(H,12,13,14)
• InChIKey: BEGCNOZUQFIXOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl]acetic acid
• IUPAC Traditional name: [5-(4-chlorophenyl)-2H-1,2,4-triazol-3-yl]acetic acid
• Synonyms: 2-(3-(4-chlorophenyl)-1H-1,2,4-triazol-5-yl)acetic acid

Database IDs

• PubChem SID: 162218669
• PubChem CID: 46299010

CALCULATED PROPERTIES

• Acid pKa: 3.7045422
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8033486
• LogD (pH = 7.4): -0.7396504
• Log P: 2.6000762
• Molar Refractivity: 69.9202 cm^3
• Polarizability: 22.651525 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true