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

• ChemBase编号: 243336
• 分子式: C14H20N4S
• 平均质量: 276.4004
• 单一同位素质量: 276.14086766
• SMILES: n1(c(n[nH]c1=S)c1ccc(N(CC)CC)cc1)CC
• Canonical SMILES: CCN(c1ccc(cc1)c1n[nH]c(=S)n1CC)CC
• InChI: InChI=1S/C14H20N4S/c1-4-17(5-2)12-9-7-11(8-10-12)13-15-16-14(19)18(13)6-3/h7-10H,4-6H2,1-3H3,(H,16,19)
• InChIKey: BBTVQOOSFNMLMU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03900786
• PubChem SID: 164299246
• PubChem CID: 2463110

理论计算性质

• Acid pKa: 7.742755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4958148
• LogD (pH = 7.4): 3.4369442
• Log P: 3.5863295
• 摩尔折射率: 85.3981 cm^3
• 极化性: 31.910044 Å^3
• 极化表面积: 30.87 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): 2.113

产品相关信息

• 纯度: 95%