5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 230009
• 分子式: C16H14BrN3S
• 平均质量: 360.27146
• 单一同位素质量: 359.00918046
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)c1cc(cc(c1)C)C
• Canonical SMILES: Brc1ccc(cc1)c1nnc(n1c1cc(C)cc(c1)C)S
• InChI: InChI=1S/C16H14BrN3S/c1-10-7-11(2)9-14(8-10)20-15(18-19-16(20)21)12-3-5-13(17)6-4-12/h3-9H,1-2H3,(H,19,21)
• InChIKey: KNNDKNBGIOTTSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-bromophenyl)-4-(3,5-dimethylphenyl)-1,2,4-triazole-3-thiol
• 别名: 5-(4-Bromo-phenyl)-4-(3,5-dimethyl-phenyl)-4H-[1,2,4]triazole-3-thiol

登记号

• MDL号: MFCD02725625
• PubChem SID: 164285919
• PubChem CID: 2384535

理论计算性质

• Acid pKa: 7.7417355
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.856652
• LogD (pH = 7.4): 4.701673
• Log P: 4.8591
• 摩尔折射率: 114.5125 cm^3
• 极化性: 36.05734 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.589

产品相关信息

• 纯度: 95%