3-{1-[2-(pyridin-2-ylsulfanyl)ethyl]-1H-1,2,3-triazol-4-yl}benzonitrile

• ChemBase ID: 587170
• Molecular Formular: C16H13N5S
• Molecular Mass: 307.37292
• Monoisotopic Mass: 307.08916644
• SMILES: n1nn(cc1c1cc(C#N)ccc1)CCSc1ncccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nnn(c1)CCSc1ccccn1
• InChI: InChI=1S/C16H13N5S/c17-11-13-4-3-5-14(10-13)15-12-21(20-19-15)8-9-22-16-6-1-2-7-18-16/h1-7,10,12H,8-9H2
• InChIKey: KGZHZMLELMHNFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.94
• LOG S: -4.22
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 0
• LogD (pH = 5.5): 3.4529035
• LogD (pH = 7.4): 3.456395
• Log P: 3.4564395
• Molar Refractivity: 99.0119 cm^3
• Polarizability: 34.41382 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4