3-(4-methyl-1H-imidazol-5-yl)-4-phenyl-4H-1,2,4-triazole

• ChemBase ID: 833971
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: c1(c2c(nc[nH]2)C)n(cnn1)c1ccccc1
• Canonical SMILES: Cc1nc[nH]c1c1nncn1c1ccccc1
• InChI: InChI=1S/C12H11N5/c1-9-11(14-7-13-9)12-16-15-8-17(12)10-5-3-2-4-6-10/h2-8H,1H3,(H,13,14)
• InChIKey: PIJQCQKAEAECNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methyl-1H-imidazol-5-yl)-4-phenyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-(5-methyl-3H-imidazol-4-yl)-4-phenyl-1,2,4-triazole
• Synonyms: 3-(4-methyl-1H-imidazol-5-yl)-4-phenyl-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.676086
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50344825
• LogD (pH = 7.4): 0.72953564
• Log P: 0.7336302
• Molar Refractivity: 86.748 cm^3
• Polarizability: 25.390177 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.79
• LOG S: -3.23
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 2