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

• ChemBase编号: 28073
• 分子式: C14H13N3S2
• 平均质量: 287.40312
• 单一同位素质量: 287.05508943
• SMILES: c1(c2n(c(nn2)S)C)c(c(sc1)C)c1ccccc1
• Canonical SMILES: Cc1scc(c1c1ccccc1)c1nnc(n1C)S
• InChI: InChI=1S/C14H13N3S2/c1-9-12(10-6-4-3-5-7-10)11(8-19-9)13-15-16-14(18)17(13)2/h3-8H,1-2H3,(H,16,18)
• InChIKey: VVBADVQNDGSUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04968924
• PubChem SID: 160991380
• PubChem CID: 17310932

理论计算性质

• Acid pKa: 8.197046
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.992875
• LogD (pH = 7.4): 3.9320474
• Log P: 3.9937558
• 摩尔折射率: 94.0087 cm^3
• 极化性: 32.75067 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