3-amino-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 387047
• Molecular Formular: C13H13N7O
• Molecular Mass: 283.28862
• Monoisotopic Mass: 283.11815807
• SMILES: n1c([nH]nc1N)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)NCc1ccccc1n1cncc1
• InChI: InChI=1S/C13H13N7O/c14-13-17-11(18-19-13)12(21)16-7-9-3-1-2-4-10(9)20-6-5-15-8-20/h1-6,8H,7H2,(H,16,21)(H3,14,17,18,19)
• InChIKey: OUPSUCRFRNZIMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: 5-amino-N-{[2-(imidazol-1-yl)phenyl]methyl}-2H-1,2,4-triazole-3-carboxamide
• Synonyms: 3-amino-N-[2-(1H-imidazol-1-yl)benzyl]-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 0.26040092
• Molar Refractivity: 89.5792 cm^3
• Polarizability: 28.777056 Å^3
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.9581594
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.09606811
• LogD (pH = 7.4): 0.24199912

供应商提供(Chembridge)

• Log P: -0.02
• LOG S: -2.56
• Polar Surface Area: 114.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 3