5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase编号: 483158
• 分子式: C11H13F3N4S2
• 平均质量: 322.3729296
• 单一同位素质量: 322.0533731
• SMILES: n1(c(nc(n1)C)Cc1nc(sc1)SCC)CC(F)(F)F
• Canonical SMILES: CCSc1scc(n1)Cc1nc(nn1CC(F)(F)F)C
• InChI: InChI=1S/C11H13F3N4S2/c1-3-19-10-16-8(5-20-10)4-9-15-7(2)17-18(9)6-11(12,13)14/h5H,3-4,6H2,1-2H3
• InChIKey: JOXTZWHRAWZHPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{[2-(ethylsulfanyl)-1,3-thiazol-4-yl]methyl}-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-{[2-(ethylthio)-1,3-thiazol-4-yl]methyl}-3-methyl-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): 3.6980438
• LogD (pH = 7.4): 3.698232
• Log P: 3.6982343
• 摩尔折射率: 85.239 cm^3
• 极化性: 26.995823 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.96
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6