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

• ChemBase编号: 386828
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: c1(nc(nn1C)CCSC)c1cc2c(OCO2)cc1
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H15N3O2S/c1-16-13(14-12(15-16)5-6-19-2)9-3-4-10-11(7-9)18-8-17-10/h3-4,7H,5-6,8H2,1-2H3
• InChIKey: DWHLQJYHGCDICA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-yl)-1-methyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-yl)-1-methyl-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 5-(1,3-benzodioxol-5-yl)-1-methyl-3-[2-(methylthio)ethyl]-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): 2.8954968
• LogD (pH = 7.4): 2.895561
• Log P: 2.8955617
• 摩尔折射率: 96.7096 cm^3
• 极化性: 29.25418 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.02
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4