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

• ChemBase编号: 28077
• 分子式: C16H17N3S2
• 平均质量: 315.45628
• 单一同位素质量: 315.08638956
• SMILES: c1(c2n(c(nn2)S)CC)c(c(sc1)C)c1ccc(cc1)C
• Canonical SMILES: CCn1c(S)nnc1c1csc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C16H17N3S2/c1-4-19-15(17-18-16(19)20)13-9-21-11(3)14(13)12-7-5-10(2)6-8-12/h5-9H,4H2,1-3H3,(H,18,20)
• InChIKey: FMKZLCVGOXTCNM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968927
• PubChem SID: 160991384
• PubChem CID: 25219040

理论计算性质

• Acid pKa: 8.1530485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.863017
• LogD (pH = 7.4): 4.7962265
• Log P: 4.863985
• 摩尔折射率: 103.7985 cm^3
• 极化性: 36.360924 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