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

• ChemBase编号: 28076
• 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)C)c(c(sc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1c(C)scc1c1nnc(n1C)S
• InChI: InChI=1S/C15H15N3S2/c1-9-4-6-11(7-5-9)13-10(2)20-8-12(13)14-16-17-15(19)18(14)3/h4-8H,1-3H3,(H,17,19)
• InChIKey: OLTPEUNOBTWIAN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968926
• PubChem SID: 160991383
• PubChem CID: 17285062

理论计算性质

• Acid pKa: 8.121021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.506136
• LogD (pH = 7.4): 4.4346766
• Log P: 4.5071774
• 摩尔折射率: 99.0499 cm^3
• 极化性: 34.5152 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 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