4-methyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 115596
• 分子式: C9H9N5S2
• 平均质量: 251.33126
• 单一同位素质量: 251.02993731
• SMILES: c1(c2n3c(nc2C)scc3)n(c(nn1)S)C
• Canonical SMILES: Cc1nc2n(c1c1nnc(n1C)S)ccs2
• InChI: InChI=1S/C9H9N5S2/c1-5-6(7-11-12-8(15)13(7)2)14-3-4-16-9(14)10-5/h3-4H,1-2H3,(H,12,15)
• InChIKey: CRSWREDVDBRJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-methyl-5-{6-methylimidazo[2,1-b][1,3]thiazol-5-yl}-1,2,4-triazole-3-thiol
• 别名: 4-methyl-5-(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD09859864
• PubChem SID: 162100346
• PubChem CID: 33677901

理论计算性质

• Acid pKa: 7.634985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59815764
• LogD (pH = 7.4): 0.41106862
• Log P: 0.6033
• 摩尔折射率: 88.6338 cm^3
• 极化性: 24.810556 Å^3
• 极化表面积: 48.01 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.74406

产品相关信息

• 纯度: 95+%