2-bromo-1-[6-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl]ethan-1-one

• ChemBase编号: 96679
• 分子式: C8H5BrF3N3OS
• 平均质量: 328.1090096
• 单一同位素质量: 326.92887946
• SMILES: n12c(nc(n1)C(F)(F)F)sc(c2C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1sc2n(c1C)nc(n2)C(F)(F)F
• InChI: InChI=1S/C8H5BrF3N3OS/c1-3-5(4(16)2-9)17-7-13-6(8(10,11)12)14-15(3)7/h2H2,1H3
• InChIKey: MLXGNBIZCVTAMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[6-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[6-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[3,2-b][1,3]thiazol-5-yl]ethanone
• 别名: 2-bromo-1-[6-methyl-2-(trifluoromethyl)[1,2,4]triazolo[5,1-b][1,3]thiazol-5-yl]ethan-1-one

登记号

• MDL号: MFCD00728593
• PubChem SID: 162083328
• PubChem CID: 2781900

理论计算性质

• Acid pKa: 13.885075
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3508
• LogD (pH = 7.4): 3.3507998
• Log P: 3.3508
• 摩尔折射率: 81.0356 cm^3
• 极化性: 21.328535 Å^3
• 极化表面积: 47.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true