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

• ChemBase编号: 850262
• 分子式: C13H20N4S2
• 平均质量: 296.4547
• 单一同位素质量: 296.11293866
• SMILES: c1(n(nc(n1)CCSC)C(C)(C)C)c1c(ncs1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1scnc1C)C(C)(C)C
• InChI: InChI=1S/C13H20N4S2/c1-9-11(19-8-14-9)12-15-10(6-7-18-5)16-17(12)13(2,3)4/h8H,6-7H2,1-5H3
• InChIKey: BRTQZRNGTBQOTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-(4-methyl-1,3-thiazol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-5-(4-methyl-1,3-thiazol-5-yl)-3-[2-(methylsulfanyl)ethyl]-1,2,4-triazole
• 别名: 1-tert-butyl-5-(4-methyl-1,3-thiazol-5-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7807927
• LogD (pH = 7.4): 2.7808518
• Log P: 2.7808526
• 摩尔折射率: 104.3323 cm^3
• 极化性: 31.870113 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.59
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5