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

• ChemBase ID: 316411
• Molecular Formular: C15H11N5
• Molecular Mass: 261.28134
• Monoisotopic Mass: 261.10144538
• SMILES: n1(cnc2c1cccc2)c1cc(n2cnnc2)ccc1
• Canonical SMILES: c1cc(cc(c1)n1cnnc1)n1cnc2c1cccc2
• InChI: InChI=1S/C15H11N5/c1-2-7-15-14(6-1)16-9-20(15)13-5-3-4-12(8-13)19-10-17-18-11-19/h1-11H
• InChIKey: QKSQLTJZOAJUPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7684634
• LogD (pH = 7.4): 1.9409599
• Log P: 1.9438514
• Molar Refractivity: 98.1267 cm^3
• Polarizability: 31.196264 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