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

• ChemBase ID: 123565
• Molecular Formular: C11H12N4O2
• Molecular Mass: 232.23858
• Monoisotopic Mass: 232.09602564
• SMILES: n1c([nH]nc1CNc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cc1[nH]nc(n1)CNc1ccccc1
• InChI: InChI=1S/C11H12N4O2/c16-11(17)6-9-13-10(15-14-9)7-12-8-4-2-1-3-5-8/h1-5,12H,6-7H2,(H,16,17)(H,13,14,15)
• InChIKey: LYTREVBRYGCXRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217918
• PubChem CID: 33779285

CALCULATED PROPERTIES

• Acid pKa: 3.8183987
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.40965182
• LogD (pH = 7.4): -1.9629267
• Log P: 1.1136851
• Molar Refractivity: 64.0214 cm^3
• Polarizability: 23.066793 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true