3-methyl-4-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 269426
• 分子式: C9H11N3S2
• 平均质量: 225.33374
• 单一同位素质量: 225.03943937
• SMILES: n1(c(=S)[nH]nc1C)CCc1sccc1
• Canonical SMILES: Cc1n[nH]c(=S)n1CCc1cccs1
• InChI: InChI=1S/C9H11N3S2/c1-7-10-11-9(13)12(7)5-4-8-3-2-6-14-8/h2-3,6H,4-5H2,1H3,(H,11,13)
• InChIKey: UBMNZCVWJASSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 5-methyl-4-[2-(thiophen-2-yl)ethyl]-2H-1,2,4-triazole-3-thione
• 别名: 3-methyl-4-[2-(thiophen-2-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione

登记号

• MDL号: MFCD11203270
• PubChem SID: 164325336
• PubChem CID: 29073371

理论计算性质

• Acid pKa: 7.8415046
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.4778779
• LogD (pH = 7.4): 2.3572388
• Log P: 2.479703
• 摩尔折射率: 62.4211 cm^3
• 极化性: 23.899004 Å^3
• 极化表面积: 27.63 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

• 疏水性(logP): 0.355

产品相关信息

• 纯度: 95%