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

• ChemBase编号: 734107
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(n(nc(n1)CCSC)c1c(C)cccc1)C(n1ncnc1)C
• Canonical SMILES: CSCCc1nn(c(n1)C(n1cncn1)C)c1ccccc1C
• InChI: InChI=1S/C16H20N6S/c1-12-6-4-5-7-14(12)22-16(13(2)21-11-17-10-18-21)19-15(20-22)8-9-23-3/h4-7,10-11,13H,8-9H2,1-3H3
• InChIKey: GYPXAVCIGQIBJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-3-[2-(methylsulfanyl)ethyl]-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-(2-methylphenyl)-3-[2-(methylsulfanyl)ethyl]-5-[1-(1,2,4-triazol-1-yl)ethyl]-1,2,4-triazole
• 别名: 1-(2-methylphenyl)-3-[2-(methylthio)ethyl]-5-[1-(1H-1,2,4-triazol-1-yl)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): 3.311835
• LogD (pH = 7.4): 3.3120656
• Log P: 3.3120687
• 摩尔折射率: 106.8516 cm^3
• 极化性: 35.910408 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.79
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6