5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1-[(2-methylphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 613915
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: n1(c(nc(n1)CCSC)CSc1n(cnn1)C)Cc1c(C)cccc1
• Canonical SMILES: CSCCc1nn(c(n1)CSc1nncn1C)Cc1ccccc1C
• InChI: InChI=1S/C17H22N6S2/c1-13-6-4-5-7-14(13)10-23-16(19-15(21-23)8-9-24-3)11-25-17-20-18-12-22(17)2/h4-7,12H,8-11H2,1-3H3
• InChIKey: AGENICOUWSJXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1-[(2-methylphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 5-{[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}-1-[(2-methylphenyl)methyl]-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-(2-methylbenzyl)-3-[2-(methylthio)ethyl]-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]methyl}-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): 3.2441676
• LogD (pH = 7.4): 3.2443259
• Log P: 3.2443278
• 摩尔折射率: 119.882 cm^3
• 极化性: 40.083942 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: 3.14
• LOG S: -4.61
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 8