4-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 41383
• 分子式: C10H8F3N5S2
• 平均质量: 319.3292296
• 单一同位素质量: 319.01732194
• SMILES: c12c(nn(c1sc(c1n(c(nn1)S)C)c2)C)C(F)(F)F
• Canonical SMILES: Sc1nnc(n1C)c1sc2c(c1)c(nn2C)C(F)(F)F
• InChI: InChI=1S/C10H8F3N5S2/c1-17-7(14-15-9(17)19)5-3-4-6(10(11,12)13)16-18(2)8(4)20-5/h3H,1-2H3,(H,15,19)
• InChIKey: DGTHKCCCRANFBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-methyl-5-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazol-5-yl]-1,2,4-triazole-3-thiol
• 别名: 4-Methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol; 4-Methyl-5-[1-methyl-3-(trifluoromethyl)-1H-thieno [2,3-c]pyrazol-5-yl]-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD01444047
• PubChem SID: 162046146
• PubChem CID: 2775440

理论计算性质

• Acid pKa: 7.1404147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7536423
• LogD (pH = 7.4): 2.341805
• Log P: 2.763116
• 摩尔折射率: 93.3576 cm^3
• 极化性: 26.723856 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 306 - 309 °C; 306-309°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%