7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

• ChemBase编号: 309714
• 分子式: C7H3F3N6
• 平均质量: 228.1341296
• 单一同位素质量: 228.03712879
• SMILES: n12c(nc(n1)C(F)(F)F)ncc(c2N)C#N
• Canonical SMILES: N#Cc1cnc2n(c1N)nc(n2)C(F)(F)F
• InChI: InChI=1S/C7H3F3N6/c8-7(9,10)5-14-6-13-2-3(1-11)4(12)16(6)15-5/h2H,12H2
• InChIKey: GHSUTSXPAIJGGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• IUPAC传统名: 7-amino-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
• 别名: 7-amino-2-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile

登记号

• MDL号: MFCD07657834

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0146192
• LogD (pH = 7.4): 1.0146194
• Log P: 1.0146194
• 摩尔折射率: 58.9148 cm^3
• 极化性: 16.089212 Å^3
• 极化表面积: 92.89 Å^2