1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase编号: 750032
• 分子式: C12H20F3N3S
• 平均质量: 295.3675096
• 单一同位素质量: 295.13300332
• SMILES: n1(c(nc(n1)CCSC)CCC(F)(F)F)C(C)(C)C
• Canonical SMILES: CSCCc1nc(n(n1)C(C)(C)C)CCC(F)(F)F
• InChI: InChI=1S/C12H20F3N3S/c1-11(2,3)18-10(5-7-12(13,14)15)16-9(17-18)6-8-19-4/h5-8H2,1-4H3
• InChIKey: CXZVXMAFJVCGBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4453223
• LogD (pH = 7.4): 3.4457114
• Log P: 3.4457164
• 摩尔折射率: 84.0986 cm^3
• 极化性: 26.795767 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.92
• LOG S: -3.85
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 7