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

• ChemBase ID: 123444
• Molecular Formular: C11H11ClN4O2
• Molecular Mass: 266.68364
• Monoisotopic Mass: 266.05705329
• SMILES: n1c([nH]nc1CNc1ccc(Cl)cc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)CNc1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClN4O2/c12-7-1-3-8(4-2-7)13-6-10-14-9(15-16-10)5-11(17)18/h1-4,13H,5-6H2,(H,17,18)(H,14,15,16)
• InChIKey: VFLADFKBAIZVGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217797
• PubChem CID: 33779289

CALCULATED PROPERTIES

• Acid pKa: 3.6138024
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.009046071
• LogD (pH = 7.4): -1.4554491
• Log P: 1.7435923
• Molar Refractivity: 68.8262 cm^3
• Polarizability: 24.98535 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true