1-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 400312
• Molecular Formular: C15H11N5
• Molecular Mass: 261.28134
• Monoisotopic Mass: 261.10144538
• SMILES: n1(cnc2c1cccc2)c1ccc(n2cnnc2)cc1
• Canonical SMILES: c1ccc2c(c1)n(cn2)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C15H11N5/c1-2-4-15-14(3-1)16-9-20(15)13-7-5-12(6-8-13)19-10-17-18-11-19/h1-11H
• InChIKey: SCFDRRLRERFWBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-[4-(1,2,4-triazol-4-yl)phenyl]-1,3-benzodiazole
• Synonyms: 1-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7683151
• LogD (pH = 7.4): 1.9409568
• Log P: 1.9438514
• Molar Refractivity: 98.1267 cm^3
• Polarizability: 31.18868 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.98
• LOG S: -2.8
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 2