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

• ChemBase编号: 744326
• 分子式: C13H12N4S
• 平均质量: 256.32618
• 单一同位素质量: 256.0782674
• SMILES: n1(c2ncc(c3c(csc3)C)cc2C)cnnc1
• Canonical SMILES: Cc1cc(cnc1n1cnnc1)c1cscc1C
• InChI: InChI=1S/C13H12N4S/c1-9-3-11(12-6-18-5-10(12)2)4-14-13(9)17-7-15-16-8-17/h3-8H,1-2H3
• InChIKey: OPYVLPNXICYPDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.11

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.597714
• LogD (pH = 7.4): 2.6071324
• Log P: 2.6072538
• 摩尔折射率: 84.7036 cm^3
• 极化性: 28.080946 Å^3
• 极化表面积: 43.6 Å^2