2-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase ID: 738606
• Molecular Formular: C14H12N6S
• Molecular Mass: 296.35028
• Monoisotopic Mass: 296.08441541
• SMILES: c1(n(ccn1)CCSc1[nH]nnc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C14H12N6S/c15-9-11-3-1-2-4-12(11)14-16-5-6-20(14)7-8-21-13-10-17-19-18-13/h1-6,10H,7-8H2,(H,17,18,19)
• InChIKey: DKMDNDMPZBCLFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazol-2-yl}benzonitrile
• IUPAC Traditional name: 2-{1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazol-2-yl}benzonitrile
• Synonyms: 2-{1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazol-2-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.571447
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6771392
• LogD (pH = 7.4): 1.9096035
• Log P: 2.0096698
• Molar Refractivity: 93.0815 cm^3
• Polarizability: 31.428366 Å^3
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.66
• Polar Surface Area: 83.18 Å^2
• Rotatable Bonds: 5