ethyl 5-methyl-3-sulfanylidene-2H,3H-[1,2,4]triazolo[3,4-b][1,3]thiazole-6-carboxylate

• ChemBase编号: 276326
• 分子式: C8H9N3O2S2
• 平均质量: 243.30596
• 单一同位素质量: 243.01361854
• SMILES: n12c(sc(c1C)C(=O)OCC)n[nH]c2=S
• Canonical SMILES: Cc1c(sc2n1c(=S)[nH]n2)C(=O)OCC
• InChI: InChI=1S/C8H9N3O2S2/c1-3-13-6(12)5-4(2)11-7(14)9-10-8(11)15-5/h3H2,1-2H3,(H,9,14)
• InChIKey: CODCQHRCQROTLJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09859983
• PubChem SID: 164332236
• PubChem CID: 54594136

理论计算性质

• 极化表面积: 53.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.4726286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.364495
• LogD (pH = 7.4): 2.1292968
• Log P: 2.3687484
• 摩尔折射率: 64.1708 cm^3
• 极化性: 24.117825 Å^3

分子性质

理化性质

• 疏水性(logP): 0.487

产品相关信息

• 纯度: 95%