2-[(E)-2-[3-(4H-1,2,4-triazol-4-yl)phenyl]ethenyl]pyridine

• ChemBase ID: 417938
• Molecular Formular: C15H12N4
• Molecular Mass: 248.28258
• Monoisotopic Mass: 248.1061964
• SMILES: n1(cnnc1)c1cc(/C=C/c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)/C=C/c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C15H12N4/c1-2-9-16-14(5-1)8-7-13-4-3-6-15(10-13)19-11-17-18-12-19/h1-12H/b8-7+
• InChIKey: TYYYIRVPSJQTDJ-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-[3-(4H-1,2,4-triazol-4-yl)phenyl]ethenyl]pyridine
• IUPAC Traditional name: 2-[(E)-2-[3-(1,2,4-triazol-4-yl)phenyl]ethenyl]pyridine
• Synonyms: 2-{(E)-2-[3-(4H-1,2,4-triazol-4-yl)phenyl]vinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0737305
• LogD (pH = 7.4): 2.1310031
• Log P: 2.1317883
• Molar Refractivity: 87.0734 cm^3
• Polarizability: 28.850513 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.45
• LOG S: -2.25
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3