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

• ChemBase编号: 782645
• 分子式: C12H13F3N4O
• 平均质量: 286.2530296
• 单一同位素质量: 286.10414572
• SMILES: n1c(nn(c1N(C)C)C)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: CN(c1nc(nn1C)c1ccccc1OC(F)(F)F)C
• InChI: InChI=1S/C12H13F3N4O/c1-18(2)11-16-10(17-19(11)3)8-6-4-5-7-9(8)20-12(13,14)15/h4-7H,1-3H3
• InChIKey: ZWLJGASGNNKZEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.4968553
• LogD (pH = 7.4): 4.496928
• Log P: 4.496929
• 摩尔折射率: 86.5188 cm^3
• 极化性: 24.96966 Å^3
• 极化表面积: 43.18 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: 0
• Log P: 2.38
• LOG S: -3.32
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 4