4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 28074
• 分子式: C15H15N3S2
• 平均质量: 301.4297
• 单一同位素质量: 301.0707395
• SMILES: c1(c2n(c(nn2)S)CC)c(c(sc1)C)c1ccccc1
• Canonical SMILES: CCn1c(S)nnc1c1csc(c1c1ccccc1)C
• InChI: InChI=1S/C15H15N3S2/c1-3-18-14(16-17-15(18)19)12-9-20-10(2)13(12)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,17,19)
• InChIKey: OMXSUDDFMNVPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-ethyl-5-(5-methyl-4-phenylthiophen-3-yl)-1,2,4-triazole-3-thiol
• 别名: 4-Ethyl-5-(5-methyl-4-phenylthien-3-yl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03075365
• PubChem SID: 160991381
• PubChem CID: 3347934

理论计算性质

• Acid pKa: 8.226927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.3497405
• LogD (pH = 7.4): 4.2926755
• Log P: 4.3505635
• 摩尔折射率: 98.7573 cm^3
• 极化性: 34.59637 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false