4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 7579
• 分子式: C4H4F3N3S
• 平均质量: 183.1548696
• 单一同位素质量: 183.0078028
• SMILES: [nH]1nc(n(c1=S)C)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c(=S)n1C)(F)F
• InChI: InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
• InChIKey: HUZASKHMPBJXJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 4-methyl-5-(trifluoromethyl)-2H-1,2,4-triazole-3-thione
• 别名: 4-Methyl-5-(trifluoromethyl)-1,2,4-triazolin-3(2H)-thione 98%; 4-Methyl-5-(trifluoromethyl)-1,2,4-triazolin-3(2H)-thione

登记号

• CAS号: 30682-81-6
• MDL号: MFCD00003095
• PubChem SID: 160970886
• PubChem CID: 1239166

理论计算性质

• Acid pKa: 7.558113
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6825176
• LogD (pH = 7.4): 1.4790003
• Log P: 1.6860158
• 摩尔折射率: 37.0634 cm^3
• 极化性: 13.366449 Å^3
• 极化表面积: 27.63 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 116-118°C

安全信息

• 保存注意事项: Irritant/Stench
• TSCA收录: false

产品相关信息

• 纯度: 98%