2-({[1-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine

• ChemBase编号: 854125
• 分子式: C14H12ClN5S
• 平均质量: 317.79658
• 单一同位素质量: 317.05019409
• SMILES: n1(c(nc(n1)C)CSc1ncccn1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1CSc1ncccn1)C
• InChI: InChI=1S/C14H12ClN5S/c1-10-18-13(9-21-14-16-6-3-7-17-14)20(19-10)12-5-2-4-11(15)8-12/h2-8H,9H2,1H3
• InChIKey: OHHCKOBCMPZUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)pyrimidine
• IUPAC传统名: 2-({[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methyl}sulfanyl)pyrimidine
• 别名: 2-({[1-(3-chlorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]methyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2598894
• LogD (pH = 7.4): 3.2599747
• Log P: 3.259976
• 摩尔折射率: 86.4794 cm^3
• 极化性: 32.877533 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.09
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4