3-[2-(methylsulfanyl)ethyl]-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 776807
• 分子式: C11H15F3N6S
• 平均质量: 320.3372096
• 单一同位素质量: 320.10310017
• SMILES: c1(n(nc(n1)CCSC)CC(F)(F)F)C(n1ncnc1)C
• Canonical SMILES: CSCCc1nn(c(n1)C(n1cncn1)C)CC(F)(F)F
• InChI: InChI=1S/C11H15F3N6S/c1-8(20-7-15-6-16-20)10-17-9(3-4-21-2)18-19(10)5-11(12,13)14/h6-8H,3-5H2,1-2H3
• InChIKey: MDBPZNPOPRNLEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1076303
• LogD (pH = 7.4): 2.107893
• Log P: 2.1078963
• 摩尔折射率: 97.8022 cm^3
• 极化性: 26.977856 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.22
• LOG S: -2.58
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7