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

• ChemBase编号: 27923
• 分子式: C9H12N4S
• 平均质量: 208.28338
• 单一同位素质量: 208.0782674
• SMILES: n1(c(nnc1S)Cc1n(ccc1)C)C
• Canonical SMILES: Cn1cccc1Cc1nnc(n1C)S
• InChI: InChI=1S/C9H12N4S/c1-12-5-3-4-7(12)6-8-10-11-9(14)13(8)2/h3-5H,6H2,1-2H3,(H,11,14)
• InChIKey: KPQVGQLSCPQVCU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03423483
• PubChem SID: 160991230
• PubChem CID: 2049983

理论计算性质

• Acid pKa: 7.947488
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0747502
• LogD (pH = 7.4): 0.97262424
• Log P: 1.0764233
• 摩尔折射率: 60.3044 cm^3
• 极化性: 21.918991 Å^3
• 极化表面积: 35.64 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