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

• ChemBase编号: 861670
• 分子式: C11H15N3S2
• 平均质量: 253.3869
• 单一同位素质量: 253.0707395
• SMILES: c1(nc(nn1C)CCSC)c1sc(cc1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C11H15N3S2/c1-8-4-5-9(16-8)11-12-10(6-7-15-3)13-14(11)2/h4-5H,6-7H2,1-3H3
• InChIKey: YWNSXIUGZPGFCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.521482
• LogD (pH = 7.4): 3.5214972
• Log P: 3.5214972
• 摩尔折射率: 92.8889 cm^3
• 极化性: 27.217047 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.76
• LOG S: -3.41
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4