3-propyl-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

• ChemBase编号: 424020
• 分子式: C12H12F3N3
• 平均质量: 255.2389896
• 单一同位素质量: 255.09833206
• SMILES: n1(c2c(C(F)(F)F)cccc2)c(nnc1)CCC
• Canonical SMILES: CCCc1nncn1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C12H12F3N3/c1-2-5-11-17-16-8-18(11)10-7-4-3-6-9(10)12(13,14)15/h3-4,6-8H,2,5H2,1H3
• InChIKey: RVYRWARIHYVOCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
• IUPAC传统名: 3-propyl-4-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-propyl-4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9215052
• LogD (pH = 7.4): 2.9219704
• Log P: 2.9219763
• 摩尔折射率: 73.8649 cm^3
• 极化性: 23.042667 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.8
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3