5-(4-ethyl-5-methylthiophen-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 27759
• 分子式: C12H17N3S2
• 平均质量: 267.41348
• 单一同位素质量: 267.08638956
• SMILES: c1(c2c(c(sc2)C)CC)n(c(nn1)S)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1csc(c1CC)C
• InChI: InChI=1S/C12H17N3S2/c1-4-6-15-11(13-14-12(15)16)10-7-17-8(3)9(10)5-2/h7H,4-6H2,1-3H3,(H,14,16)
• InChIKey: ZTPDVPGWNXUDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethyl-5-methylthiophen-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 5-(4-ethyl-5-methylthiophen-3-yl)-4-propyl-1,2,4-triazole-3-thiol
• 别名: 5-(4-Ethyl-5-methylthien-3-yl)-4-propyl-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD03423438
• PubChem SID: 160991066
• PubChem CID: 17285056

理论计算性质

• Acid pKa: 8.208481
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1829886
• LogD (pH = 7.4): 4.123631
• Log P: 4.183851
• 摩尔折射率: 87.7873 cm^3
• 极化性: 29.063078 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: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false