methyl 5-methyl-3-sulfanyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate

• ChemBase编号: 276325
• 分子式: C7H7N3O2S2
• 平均质量: 229.27938
• 单一同位素质量: 228.99796848
• SMILES: n12c(sc(c1C)C(=O)OC)nnc2S
• Canonical SMILES: COC(=O)c1sc2n(c1C)c(nn2)S
• InChI: InChI=1S/C7H7N3O2S2/c1-3-4(5(11)12-2)14-7-9-8-6(13)10(3)7/h1-2H3,(H,8,13)
• InChIKey: SSDAPAZPLDFJFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-methyl-3-sulfanyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate
• IUPAC传统名: methyl 5-methyl-3-sulfanyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate
• 别名: methyl 5-methyl-3-sulfanyl-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate

登记号

• MDL号: MFCD19382141
• PubChem SID: 164332235
• PubChem CID: 54594135

理论计算性质

• Acid pKa: 6.9383264
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.82059604
• LogD (pH = 7.4): 0.2791113
• Log P: 0.8357
• 摩尔折射率: 68.1708 cm^3
• 极化性: 20.539968 Å^3
• 极化表面积: 56.49 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

• 疏水性(logP): 1.581

产品相关信息

• 纯度: 95%