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

• ChemBase编号: 581507
• 分子式: C13H17F3N4S2
• 平均质量: 350.4260896
• 单一同位素质量: 350.08467322
• SMILES: n1(c(nc(n1)CCSC)Cc1sc(nc1C)C)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)Cc1sc(nc1C)C)CC(F)(F)F
• InChI: InChI=1S/C13H17F3N4S2/c1-8-10(22-9(2)17-8)6-12-18-11(4-5-21-3)19-20(12)7-13(14,15)16/h4-7H2,1-3H3
• InChIKey: QNKHALZNRLIBHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2812746
• LogD (pH = 7.4): 3.284908
• Log P: 3.2849545
• 摩尔折射率: 94.4785 cm^3
• 极化性: 30.441322 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.26
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 7