2-(3-benzyl-1H-1,2,4-triazol-5-yl)benzonitrile

• ChemBase ID: 646454
• Molecular Formular: C16H12N4
• Molecular Mass: 260.29328
• Monoisotopic Mass: 260.1061964
• SMILES: n1c([nH]nc1Cc1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C16H12N4/c17-11-13-8-4-5-9-14(13)16-18-15(19-20-16)10-12-6-2-1-3-7-12/h1-9H,10H2,(H,18,19,20)
• InChIKey: DLWWIWCWSRICCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-1H-1,2,4-triazol-5-yl)benzonitrile
• IUPAC Traditional name: 2-(5-benzyl-2H-1,2,4-triazol-3-yl)benzonitrile
• Synonyms: 2-(3-benzyl-1H-1,2,4-triazol-5-yl)benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.796589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8603923
• LogD (pH = 7.4): 3.8440466
• Log P: 3.8606427
• Molar Refractivity: 89.089 cm^3
• Polarizability: 29.731709 Å^3
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.03
• Polar Surface Area: 65.36 Å^2
• Rotatable Bonds: 3