3-methyl-5-{1-[3-(trifluoromethyl)phenoxy]ethyl}-1H-1,2,4-triazole

• ChemBase编号: 535004
• 分子式: C12H12F3N3O
• 平均质量: 271.2383896
• 单一同位素质量: 271.09324668
• SMILES: n1c([nH]nc1C)C(Oc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: Cc1n[nH]c(n1)C(Oc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C12H12F3N3O/c1-7(11-16-8(2)17-18-11)19-10-5-3-4-9(6-10)12(13,14)15/h3-7H,1-2H3,(H,16,17,18)
• InChIKey: CQIJHQBSEVWDFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-{1-[3-(trifluoromethyl)phenoxy]ethyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-methyl-5-{1-[3-(trifluoromethyl)phenoxy]ethyl}-1H-1,2,4-triazole
• 别名: 3-methyl-5-{1-[3-(trifluoromethyl)phenoxy]ethyl}-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 7.7006254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2458537
• LogD (pH = 7.4): 3.0783744
• Log P: 3.2485316
• 摩尔折射率: 64.4143 cm^3
• 极化性: 23.166632 Å^3
• 极化表面积: 50.8 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.84
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 3