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

• ChemBase编号: 531211
• 分子式: C11H15F3N6S2
• 平均质量: 352.4022096
• 单一同位素质量: 352.07517117
• SMILES: n1(c(nc(n1)CCSC)CSc1n(cnn1)C)CC(F)(F)F
• Canonical SMILES: CSCCc1nn(c(n1)CSc1nncn1C)CC(F)(F)F
• InChI: InChI=1S/C11H15F3N6S2/c1-19-7-15-17-10(19)22-5-9-16-8(3-4-21-2)18-20(9)6-11(12,13)14/h7H,3-6H2,1-2H3
• InChIKey: UYFLNKOYYQLJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-3-[2-(methylsulfanyl)ethyl]-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 3-[2-(methylthio)ethyl]-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-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): 1.9657327
• LogD (pH = 7.4): 1.9658884
• Log P: 1.9658904
• 摩尔折射率: 95.6783 cm^3
• 极化性: 30.045235 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.61
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 8