5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 88534
• 分子式: C9H12BrN5S
• 平均质量: 302.19408
• 单一同位素质量: 300.99967841
• SMILES: n1c(c(c(n1Cc1nnc(n1C)S)C)Br)C
• Canonical SMILES: Cc1nn(c(c1Br)C)Cc1nnc(n1C)S
• InChI: InChI=1S/C9H12BrN5S/c1-5-8(10)6(2)15(13-5)4-7-11-12-9(16)14(7)3/h4H2,1-3H3,(H,12,16)
• InChIKey: BUNGVTBCAWLRSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-methyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methyl-1,2,4-triazole-3-thiol
• 别名: 5-(4-Bromo-3,5-dimethylpyrazol-1-ylmethyl)-4-methyl-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD00052279
• PubChem SID: 162075475
• PubChem CID: 2735562

理论计算性质

• Acid pKa: 7.219287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2119625
• LogD (pH = 7.4): 0.8439065
• Log P: 1.2206411
• 摩尔折射率: 81.8158 cm^3
• 极化性: 25.718441 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true