5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 234760
• 分子式: C10H11N3S
• 平均质量: 205.27944
• 单一同位素质量: 205.06736837
• SMILES: n1(c(nnc1C)S)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(C)nnc1S
• InChI: InChI=1S/C10H11N3S/c1-7-4-3-5-9(6-7)13-8(2)11-12-10(13)14/h3-6H,1-2H3,(H,12,14)
• InChIKey: WVNDBFTYKJCBNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-methyl-4-(3-methylphenyl)-1,2,4-triazole-3-thiol
• 别名: 5-methyl-4-(3-methylphenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD04057439
• PubChem SID: 164290670
• PubChem CID: 1778809

理论计算性质

• Acid pKa: 8.05144
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6857275
• LogD (pH = 7.4): 1.6024365
• Log P: 1.6872
• 摩尔折射率: 71.1876 cm^3
• 极化性: 23.132954 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.398

产品相关信息

• 纯度: 95%