4-{1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}benzonitrile

• ChemBase编号: 518969
• 分子式: C14H16N4S
• 平均质量: 272.36864
• 单一同位素质量: 272.10956753
• SMILES: c1(nc(nn1CC)CCSC)c1ccc(C#N)cc1
• Canonical SMILES: CCn1nc(nc1c1ccc(cc1)C#N)CCSC
• InChI: InChI=1S/C14H16N4S/c1-3-18-14(16-13(17-18)8-9-19-2)12-6-4-11(10-15)5-7-12/h4-7H,3,8-9H2,1-2H3
• InChIKey: PCFNIAVZNPKTLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-ethyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}benzonitrile
• IUPAC传统名: 4-{2-ethyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}benzonitrile
• 别名: 4-{1-ethyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4118032
• LogD (pH = 7.4): 3.4118595
• Log P: 3.4118602
• 摩尔折射率: 101.4129 cm^3
• 极化性: 30.461266 Å^3
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.91
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 5