4-{[(4-methoxyphenyl)methylidene]amino}-1-(4-methylphenyl)-4H-1$l^{5},2,4-triazol-1-ylium methanesulfonate

• ChemBase编号: 83292
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: [n+]1(cn(/N=C/c2ccc(cc2)OC)cn1)c1ccc(cc1)C.S(=O)(=O)([O-])C
• Canonical SMILES: [O-]S(=O)(=O)C.COc1ccc(cc1)/C=N/n1cn[n+](c1)c1ccc(cc1)C
• InChI: InChI=1S/C17H17N4O.CH4O3S/c1-14-3-7-16(8-4-14)21-13-20(12-19-21)18-11-15-5-9-17(22-2)10-6-15;1-5(2,3)4/h3-13H,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: NMWVMINJRKQFHB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-{[(4-methoxyphenyl)methylidene]amino}-1-(4-methylphenyl)-4H-1$l^{5},2,4-triazol-1-ylium methanesulfonate
• IUPAC传统名: 4-{[(4-methoxyphenyl)methylidene]amino}-1-(4-methylphenyl)-1$l^{5},2,4-triazol-1-ylium methanesulfonate
• 别名: 4-[(4-methoxybenzylidene)amino]-1-(4-methylphenyl)-4H-1,2,4-triazol-1-ium methanesulphonate

登记号

• MDL号: MFCD00098957
• PubChem SID: 162070411
• PubChem CID: 9582271

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4156383
• LogD (pH = 7.4): 0.41563958
• Log P: 0.4156396
• 摩尔折射率: 89.0293 cm^3
• 极化性: 33.183506 Å^3
• 极化表面积: 43.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true