3-(3-chlorophenoxymethyl)-1-methyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase编号: 833326
• 分子式: C13H13ClF3N3O
• 平均质量: 319.7100296
• 单一同位素质量: 319.06992439
• SMILES: n1c(nn(c1CCC(F)(F)F)C)COc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)OCc1nn(c(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H13ClF3N3O/c1-20-12(5-6-13(15,16)17)18-11(19-20)8-21-10-4-2-3-9(14)7-10/h2-4,7H,5-6,8H2,1H3
• InChIKey: RPUSTNYMPJWOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenoxymethyl)-1-methyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(3-chlorophenoxymethyl)-1-methyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
• 别名: 3-[(3-chlorophenoxy)methyl]-1-methyl-5-(3,3,3-trifluoropropyl)-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): 3.610783
• LogD (pH = 7.4): 3.6108596
• Log P: 3.6108606
• 摩尔折射率: 83.9787 cm^3
• 极化性: 26.893776 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.32
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 6