5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 113883
• 分子式: C15H14FN5S2
• 平均质量: 347.4335632
• 单一同位素质量: 347.06746569
• SMILES: n1(c(nnc1CSc1nc(cc(n1)C)C)S)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(nnc1S)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H14FN5S2/c1-9-7-10(2)18-14(17-9)23-8-13-19-20-15(22)21(13)12-5-3-11(16)4-6-12/h3-7H,8H2,1-2H3,(H,20,22)
• InChIKey: ILZJNBGGKIKYNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-{[(4,6-dimethylpyrimidin-2-yl)sulfanyl]methyl}-4-(4-fluorophenyl)-1,2,4-triazole-3-thiol
• 别名: 5-{[(4,6-dimethylpyrimidin-2-yl)thio]methyl}-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD04971883
• PubChem SID: 162098879
• PubChem CID: 2049980

理论计算性质

• Acid pKa: 7.231462
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3252153
• LogD (pH = 7.4): 1.9609971
• Log P: 2.3369
• 摩尔折射率: 104.5615 cm^3
• 极化性: 35.51934 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.59

产品相关信息

• 纯度: 95+%