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

• ChemBase编号: 685783
• 分子式: C12H20N6S
• 平均质量: 280.3924
• 单一同位素质量: 280.14701567
• SMILES: n1c(n(nc1CCSC)CC)CCCn1ncnc1
• Canonical SMILES: CSCCc1nn(c(n1)CCCn1cncn1)CC
• InChI: InChI=1S/C12H20N6S/c1-3-18-12(15-11(16-18)6-8-19-2)5-4-7-17-10-13-9-14-17/h9-10H,3-8H2,1-2H3
• InChIKey: LEGQUFHOMLGPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-[3-(1,2,4-triazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-ethyl-3-[2-(methylthio)ethyl]-5-[3-(1H-1,2,4-triazol-1-yl)propyl]-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): 1.4502957
• LogD (pH = 7.4): 1.4510444
• Log P: 1.451054
• 摩尔折射率: 102.0612 cm^3
• 极化性: 29.269978 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: 0.49
• LOG S: -1.66
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 8