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

• ChemBase编号: 238403
• 分子式: C15H14N4S
• 平均质量: 282.36346
• 单一同位素质量: 282.09391747
• SMILES: n1(c(nnc1S)c1ccncc1)c1cc(c(cc1)C)C
• Canonical SMILES: Sc1nnc(n1c1ccc(c(c1)C)C)c1ccncc1
• InChI: InChI=1S/C15H14N4S/c1-10-3-4-13(9-11(10)2)19-14(17-18-15(19)20)12-5-7-16-8-6-12/h3-9H,1-2H3,(H,18,20)
• InChIKey: QZFFLMOXIVIZTC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05134116
• PubChem SID: 164294313
• PubChem CID: 951867

理论计算性质

• Acid pKa: 7.9760556
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.74656
• LogD (pH = 7.4): 2.6562872
• Log P: 2.7554
• 摩尔折射率: 104.7328 cm^3
• 极化性: 32.528545 Å^3
• 极化表面积: 43.6 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

• 熔点: 260 - 262°C
• 疏水性(logP): 3.278

产品相关信息

• 纯度: 95%