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

• ChemBase编号: 791673
• 分子式: C11H16N4S2
• 平均质量: 268.40154
• 单一同位素质量: 268.08163853
• SMILES: c1(nc(nn1CC)CCSC)Cc1ncsc1
• Canonical SMILES: CSCCc1nn(c(n1)Cc1cscn1)CC
• InChI: InChI=1S/C11H16N4S2/c1-3-15-11(6-9-7-17-8-12-9)13-10(14-15)4-5-16-2/h7-8H,3-6H2,1-2H3
• InChIKey: OJYGNYXHEBZDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazole
• 别名: 1-ethyl-3-[2-(methylthio)ethyl]-5-(1,3-thiazol-4-ylmethyl)-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): 2.4620001
• LogD (pH = 7.4): 2.4624448
• Log P: 2.4624505
• 摩尔折射率: 84.5887 cm^3
• 极化性: 27.514668 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: 1.04
• LOG S: -2.05
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 6