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

• ChemBase ID: 123726
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: n1c([nH]nc1CNc1ccc(cc1)OC)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)NCc1n[nH]c(n1)CC(=O)O
• InChI: InChI=1S/C12H14N4O3/c1-19-9-4-2-8(3-5-9)13-7-11-14-10(15-16-11)6-12(17)18/h2-5,13H,6-7H2,1H3,(H,17,18)(H,14,15,16)
• InChIKey: PDCOGMNXXGLUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218079
• PubChem CID: 33779301

CALCULATED PROPERTIES

• Acid pKa: 2.8146794
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.7336061
• LogD (pH = 7.4): -2.2004907
• Log P: 0.23540625
• Molar Refractivity: 70.4846 cm^3
• Polarizability: 25.613356 Å^3
• Polar Surface Area: 100.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true