1-(4-bromophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 311488
• 分子式: C11H10BrN3OS
• 平均质量: 312.1856
• 单一同位素质量: 310.97279496
• SMILES: [nH]1c(nnc1C)SCC(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)C(=O)CSc1nnc([nH]1)C
• InChI: InChI=1S/C11H10BrN3OS/c1-7-13-11(15-14-7)17-6-10(16)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3,(H,13,14,15)
• InChIKey: UDDXBSNUZDFMOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-bromophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-(4-bromophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: 1-(4-bromophenyl)-2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]ethanone

登记号

• CAS号: 37664-35-0
• MDL号: MFCD20503000

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0188715
• LogD (pH = 7.4): 2.0158541
• Log P: 2.0194972
• 摩尔折射率: 73.574 cm^3
• 极化性: 27.2772 Å^3
• 极化表面积: 58.64 Å^2