N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 690793
• 分子式: C12H14N4OS
• 平均质量: 262.33076
• 单一同位素质量: 262.08883209
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)ncn[nH]1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ncn[nH]1)C
• InChI: InChI=1S/C12H14N4OS/c1-16(12(17)11-13-8-14-15-11)7-9-4-3-5-10(6-9)18-2/h3-6,8H,7H2,1-2H3,(H,13,14,15)
• InChIKey: ZZKHBGCXYMXUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-1H-1,2,4-triazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 0.93
• LOG S: -1.91

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 6.1643777
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5362898
• LogD (pH = 7.4): 0.5114521
• Log P: 1.6191378
• 摩尔折射率: 74.64 cm^3
• 极化性: 27.270075 Å^3
• 极化表面积: 61.88 Å^2