3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase编号: 243344
• 分子式: C19H22N4S
• 平均质量: 338.46978
• 单一同位素质量: 338.15651772
• SMILES: n1(c(n[nH]c1=S)c1ccc(N(CC)CC)cc1)c1c(C)cccc1
• Canonical SMILES: CCN(c1ccc(cc1)c1n[nH]c(=S)n1c1ccccc1C)CC
• InChI: InChI=1S/C19H22N4S/c1-4-22(5-2)16-12-10-15(11-13-16)18-20-21-19(24)23(18)17-9-7-6-8-14(17)3/h6-13H,4-5H2,1-3H3,(H,21,24)
• InChIKey: XAJRGLUHUADUFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC传统名: 5-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-2H-1,2,4-triazole-3-thione
• 别名: 5-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

登记号

• MDL号: MFCD06375926
• PubChem SID: 164299254
• PubChem CID: 2463107

理论计算性质

• Acid pKa: 7.2129254
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.3449354
• LogD (pH = 7.4): 5.0428004
• Log P: 5.4009013
• 摩尔折射率: 105.4683 cm^3
• 极化性: 39.599037 Å^3
• 极化表面积: 30.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 232 - 234°C
• 疏水性(logP): 4.302

产品相关信息

• 纯度: 95%