3-(2-methoxyethyl)-1-phenyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole

• ChemBase编号: 865350
• 分子式: C14H16F3N3O
• 平均质量: 299.2915496
• 单一同位素质量: 299.12454681
• SMILES: n1(c(nc(n1)CCOC)CCC(F)(F)F)c1ccccc1
• Canonical SMILES: COCCc1nc(n(n1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C14H16F3N3O/c1-21-10-8-12-18-13(7-9-14(15,16)17)20(19-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
• InChIKey: WHHYKGCXZXBICO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-phenyl-5-(3,3,3-trifluoropropyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxyethyl)-1-phenyl-5-(3,3,3-trifluoropropyl)-1,2,4-triazole
• 别名: 3-(2-methoxyethyl)-1-phenyl-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): 3.171147
• LogD (pH = 7.4): 3.1713173
• Log P: 3.1713195
• 摩尔折射率: 73.8229 cm^3
• 极化性: 27.358767 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.96
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 7