{4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methanamine

• ChemBase编号: 697372
• 分子式: C10H9F3N4
• 平均质量: 242.2004696
• 单一同位素质量: 242.07793097
• SMILES: n1(c2c(C(F)(F)F)cccc2)c(nnc1)CN
• Canonical SMILES: NCc1nncn1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C10H9F3N4/c11-10(12,13)7-3-1-2-4-8(7)17-6-15-16-9(17)5-14/h1-4,6H,5,14H2
• InChIKey: DJIHPNKALVKOMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methanamine
• IUPAC传统名: {4-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methanamine
• 别名: ({4-[2-(trifluoromethyl)phenyl]-4H-1,2,4-triazol-3-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4373137
• LogD (pH = 7.4): 0.25395882
• Log P: 0.852742
• 摩尔折射率: 67.9967 cm^3
• 极化性: 21.012123 Å^3
• 极化表面积: 56.73 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: 1.41
• LOG S: -1.16
• 极化表面积: 56.73 Å^2
• 可自由旋转的化学键: 2