4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-4H-1,2,4-triazole-3-thiol

• ChemBase编号: 241350
• 分子式: C16H19F3N4S
• 平均质量: 356.4090696
• 单一同位素质量: 356.12825229
• SMILES: n1(c(nnc1CNc1cc(C(F)(F)F)ccc1)S)C1CCCCC1
• Canonical SMILES: Sc1nnc(n1C1CCCCC1)CNc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4S/c17-16(18,19)11-5-4-6-12(9-11)20-10-14-21-22-15(24)23(14)13-7-2-1-3-8-13/h4-6,9,13,20H,1-3,7-8,10H2,(H,22,24)
• InChIKey: FXZFKGDBRDZYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-4H-1,2,4-triazole-3-thiol
• IUPAC传统名: 4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-1,2,4-triazole-3-thiol
• 别名: 4-cyclohexyl-5-({[3-(trifluoromethyl)phenyl]amino}methyl)-4H-1,2,4-triazole-3-thiol

登记号

• MDL号: MFCD06364954
• PubChem SID: 164297260
• PubChem CID: 2565946

理论计算性质

• Acid pKa: 7.4086647
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8375998
• LogD (pH = 7.4): 3.5619433
• Log P: 3.842994
• 摩尔折射率: 92.7301 cm^3
• 极化性: 33.21739 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.134

产品相关信息

• 纯度: 95%