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

• ChemBase编号: 530516
• 分子式: C14H24N6S
• 平均质量: 308.44556
• 单一同位素质量: 308.1783158
• SMILES: c1(n(nc(n1)CCSC)C(C)(C)C)C(Cn1ncnc1)C
• Canonical SMILES: CSCCc1nn(c(n1)C(Cn1cncn1)C)C(C)(C)C
• InChI: InChI=1S/C14H24N6S/c1-11(8-19-10-15-9-16-19)13-17-12(6-7-21-5)18-20(13)14(2,3)4/h9-11H,6-8H2,1-5H3
• InChIKey: ZTQJSMBCDPFGFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-[2-(methylthio)ethyl]-5-[1-methyl-2-(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): 2.2783546
• LogD (pH = 7.4): 2.2788448
• Log P: 2.278851
• 摩尔折射率: 110.9377 cm^3
• 极化性: 32.94154 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.57
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 7