N,N-diethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide

• ChemBase编号: 231581
• 分子式: C13H18N4O2S2
• 平均质量: 326.43762
• 单一同位素质量: 326.08711784
• SMILES: S(=O)(=O)(c1cc(c2n(c(nn2)S)C)ccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)c1nnc(n1C)S)CC
• InChI: InChI=1S/C13H18N4O2S2/c1-4-17(5-2)21(18,19)11-8-6-7-10(9-11)12-14-15-13(20)16(12)3/h6-9H,4-5H2,1-3H3,(H,15,20)
• InChIKey: PZJDIELBRRRAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-3-(4-methyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)benzene-1-sulfonamide
• IUPAC传统名: N,N-diethyl-3-(4-methyl-5-sulfanyl-1,2,4-triazol-3-yl)benzenesulfonamide
• 别名: N,N-Diethyl-3-(5-mercapto-4-methyl-4H-[1,2,4]triazol-3-yl)-benzenesulfonamide

登记号

• MDL号: MFCD03984476
• PubChem SID: 164287491
• PubChem CID: 2369686

理论计算性质

• Acid pKa: 7.407781
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6820297
• LogD (pH = 7.4): 1.405769
• Log P: 1.6872264
• 摩尔折射率: 98.1589 cm^3
• 极化性: 34.013336 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.099

产品相关信息

• 纯度: 95%