4-[1-methyl-5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 861174
• 分子式: C13H12N4S
• 平均质量: 256.32618
• 单一同位素质量: 256.0782674
• SMILES: n1c(n(nc1c1ccncc1)C)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nc(nn1C)c1ccncc1
• InChI: InChI=1S/C13H12N4S/c1-9-3-4-11(18-9)13-15-12(16-17(13)2)10-5-7-14-8-6-10/h3-8H,1-2H3
• InChIKey: JMZNISMOALFWLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.157982
• LogD (pH = 7.4): 3.1590915
• Log P: 3.1591058
• 摩尔折射率: 104.4375 cm^3
• 极化性: 28.090813 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -3.48
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2