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

• ChemBase编号: 28078
• 分子式: C17H17N3S2
• 平均质量: 327.46698
• 单一同位素质量: 327.08638956
• SMILES: c1(c2n(c(nn2)S)CC=C)c(c(sc1)C)c1ccc(cc1)C
• Canonical SMILES: C=CCn1c(S)nnc1c1csc(c1c1ccc(cc1)C)C
• InChI: InChI=1S/C17H17N3S2/c1-4-9-20-16(18-19-17(20)21)14-10-22-12(3)15(14)13-7-5-11(2)6-8-13/h4-8,10H,1,9H2,2-3H3,(H,19,21)
• InChIKey: MXKJVJHYAGCBER-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06758169
• PubChem SID: 160991385
• PubChem CID: 17285063

理论计算性质

• Log P: 5.238427
• 摩尔折射率: 108.2126 cm^3
• 极化性: 38.054157 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 8.15662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.2374687
• LogD (pH = 7.4): 5.171179

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false