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

• ChemBase编号: 648299
• 分子式: C11H16N4S2
• 平均质量: 268.40154
• 单一同位素质量: 268.08163853
• SMILES: c1(nc(n(n1)CC)CCSC)c1nc(sc1)C
• Canonical SMILES: CSCCc1nc(nn1CC)c1csc(n1)C
• InChI: InChI=1S/C11H16N4S2/c1-4-15-10(5-6-16-3)13-11(14-15)9-7-17-8(2)12-9/h7H,4-6H2,1-3H3
• InChIKey: UMJVWWUQINREDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-ethyl-3-(2-methyl-1,3-thiazol-4-yl)-5-[2-(methylthio)ethyl]-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): 2.7374775
• LogD (pH = 7.4): 2.737538
• Log P: 2.737539
• 摩尔折射率: 95.0942 cm^3
• 极化性: 28.20321 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.96
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5