N,N-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-amine

• ChemBase编号: 697359
• 分子式: C11H11F3N4O
• 平均质量: 272.2264496
• 单一同位素质量: 272.08849565
• SMILES: n1c([nH]nc1c1ccc(OC(F)(F)F)cc1)N(C)C
• Canonical SMILES: CN(c1[nH]nc(n1)c1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C11H11F3N4O/c1-18(2)10-15-9(16-17-10)7-3-5-8(6-4-7)19-11(12,13)14/h3-6H,1-2H3,(H,15,16,17)
• InChIKey: QWLANLCKFBEKPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-amine
• IUPAC传统名: N,N-dimethyl-5-[4-(trifluoromethoxy)phenyl]-2H-1,2,4-triazol-3-amine
• 别名: N,N-dimethyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 10.207351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.461189
• LogD (pH = 7.4): 4.4606833
• Log P: 4.4613423
• 摩尔折射率: 71.3028 cm^3
• 极化性: 23.228508 Å^3
• 极化表面积: 54.04 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: 2.7
• LOG S: -3.49
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4