1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole

• ChemBase编号: 854337
• 分子式: C14H12ClFN4S
• 平均质量: 322.7882832
• 单一同位素质量: 322.0455233
• SMILES: c1(n(nc(n1)C)Cc1c(Cl)cccc1F)c1c(ncs1)C
• Canonical SMILES: Cc1nc(n(n1)Cc1c(F)cccc1Cl)c1scnc1C
• InChI: InChI=1S/C14H12ClFN4S/c1-8-13(21-7-17-8)14-18-9(2)19-20(14)6-10-11(15)4-3-5-12(10)16/h3-5,7H,6H2,1-2H3
• InChIKey: HYODFRNHHALHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-5-(4-methyl-1,3-thiazol-5-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-5-(4-methyl-1,3-thiazol-5-yl)-1,2,4-triazole
• 别名: 1-(2-chloro-6-fluorobenzyl)-3-methyl-5-(4-methyl-1,3-thiazol-5-yl)-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): 3.3306062
• LogD (pH = 7.4): 3.3306682
• Log P: 3.330669
• 摩尔折射率: 103.0793 cm^3
• 极化性: 30.805107 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.5
• LOG S: -3.69
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3