3-(2-methoxy-5-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

• ChemBase编号: 501236
• 分子式: C11H10F3N3O
• 平均质量: 257.2118096
• 单一同位素质量: 257.07759662
• SMILES: c1(nc(n[nH]1)c1c(ccc(c1)C)OC)C(F)(F)F
• Canonical SMILES: COc1ccc(cc1c1n[nH]c(n1)C(F)(F)F)C
• InChI: InChI=1S/C11H10F3N3O/c1-6-3-4-8(18-2)7(5-6)9-15-10(17-16-9)11(12,13)14/h3-5H,1-2H3,(H,15,16,17)
• InChIKey: LZRYZOUCPIHGDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-5-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methoxy-5-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
• 别名: 3-(2-methoxy-5-methylphenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 6.7233562
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5448527
• LogD (pH = 7.4): 2.8641598
• Log P: 3.5693438
• 摩尔折射率: 71.2859 cm^3
• 极化性: 21.989027 Å^3
• 极化表面积: 50.8 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: 1
• Log P: 2.92
• LOG S: -3.57
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3