4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzonitrile

• ChemBase ID: 579211
• Molecular Formular: C15H11N5
• Molecular Mass: 261.28134
• Monoisotopic Mass: 261.10144538
• SMILES: n1(c2nc(c(cc2)c2ccc(C#N)cc2)C)cnnc1
• Canonical SMILES: N#Cc1ccc(cc1)c1ccc(nc1C)n1cnnc1
• InChI: InChI=1S/C15H11N5/c1-11-14(13-4-2-12(8-16)3-5-13)6-7-15(19-11)20-9-17-18-10-20/h2-7,9-10H,1H3
• InChIKey: WQGPMQFODQJOJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzonitrile
• IUPAC Traditional name: 4-[2-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]benzonitrile
• Synonyms: 4-[2-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7624564
• LogD (pH = 7.4): 1.7871118
• Log P: 1.7874354
• Molar Refractivity: 87.8285 cm^3
• Polarizability: 29.516886 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -2.71
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 2