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

• ChemBase编号: 260996
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: n1(c(nnc1S)c1ncccc1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1c(S)nnc1c1ccccn1
• InChI: InChI=1S/C15H14N4S/c1-10-6-7-13(11(2)9-10)19-14(17-18-15(19)20)12-5-3-4-8-16-12/h3-9H,1-2H3,(H,18,20)
• InChIKey: KLMIZCJFWTYATK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12165891
• PubChem SID: 164316906
• PubChem CID: 43331974

理论计算性质

• Acid pKa: 8.003843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1531672
• LogD (pH = 7.4): 3.060971
• Log P: 3.1545
• 摩尔折射率: 104.3608 cm^3
• 极化性: 32.537792 Å^3
• 极化表面积: 43.6 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

• 熔点: 234 - 236°C
• 疏水性(logP): 3.538

产品相关信息

• 纯度: 95%