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

• ChemBase编号: 113882
• 分子式: C10H13N5S2
• 平均质量: 267.37372
• 单一同位素质量: 267.06123744
• SMILES: n1(c(nnc1CSc1nc(cc(n1)C)C)S)C
• Canonical SMILES: Cc1cc(C)nc(n1)SCc1nnc(n1C)S
• InChI: InChI=1S/C10H13N5S2/c1-6-4-7(2)12-9(11-6)17-5-8-13-14-10(16)15(8)3/h4H,5H2,1-3H3,(H,14,16)
• InChIKey: VJBYYOULDRUOEC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04971879
• PubChem SID: 162100146
• PubChem CID: 2049975

理论计算性质

• Acid pKa: 7.3704414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0184535
• LogD (pH = 7.4): 0.72894216
• Log P: 1.0279962
• 摩尔折射率: 74.2482 cm^3
• 极化性: 27.363207 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 1.783

产品相关信息

• 纯度: 95+%