3-(1-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)benzonitrile

• ChemBase ID: 397083
• Molecular Formular: C18H13N7
• Molecular Mass: 327.34272
• Monoisotopic Mass: 327.12324345
• SMILES: n1nc(cn1Cc1c(n2ncnc2)cccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)Cc1ccccc1n1ncnc1
• InChI: InChI=1S/C18H13N7/c19-9-14-4-3-6-15(8-14)17-11-24(23-22-17)10-16-5-1-2-7-18(16)25-13-20-12-21-25/h1-8,11-13H,10H2
• InChIKey: WNVOEZMDDZAYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)benzonitrile
• IUPAC Traditional name: 3-(1-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-1,2,3-triazol-4-yl)benzonitrile
• Synonyms: 3-{1-[2-(1H-1,2,4-triazol-1-yl)benzyl]-1H-1,2,3-triazol-4-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0330758
• LogD (pH = 7.4): 3.0331726
• Log P: 3.0331738
• Molar Refractivity: 105.9526 cm^3
• Polarizability: 36.603615 Å^3
• Polar Surface Area: 85.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 85.21 Å^2
• Rotatable Bonds: 4