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

• ChemBase编号: 733037
• 分子式: C10H11F3N4S
• 平均质量: 276.2813496
• 单一同位素质量: 276.06565203
• SMILES: c1(c2c(nc(s2)C)C)n(nc(n1)C)CC(F)(F)F
• Canonical SMILES: Cc1nc(c(s1)c1nc(nn1CC(F)(F)F)C)C
• InChI: InChI=1S/C10H11F3N4S/c1-5-8(18-7(3)14-5)9-15-6(2)16-17(9)4-10(11,12)13/h4H2,1-3H3
• InChIKey: AZEQXTHFFMAUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethyl-1,3-thiazol-5-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-(dimethyl-1,3-thiazol-5-yl)-3-methyl-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• 别名: 5-(2,4-dimethyl-1,3-thiazol-5-yl)-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): 2.0784514
• LogD (pH = 7.4): 2.0787423
• Log P: 2.078746
• 摩尔折射率: 83.3363 cm^3
• 极化性: 22.68205 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.33
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3