2-({[5-(cyanomethyl)-4H-1,2,4-triazol-3-yl]methyl}sulfanyl)pyridin-1-ium-1-olate

• ChemBase编号: 81314
• 分子式: C10H9N5OS
• 平均质量: 247.27636
• 单一同位素质量: 247.05278093
• SMILES: [n+]1(ccccc1SCc1nnc([nH]1)CC#N)[O-]
• Canonical SMILES: N#CCc1nnc([nH]1)CSc1cccc[n+]1[O-]
• InChI: InChI=1S/C10H9N5OS/c11-5-4-8-12-9(14-13-8)7-17-10-3-1-2-6-15(10)16/h1-3,6H,4,7H2,(H,12,13,14)
• InChIKey: PQPRLRHPODVQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(cyanomethyl)-4H-1,2,4-triazol-3-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• IUPAC传统名: 2-({[5-(cyanomethyl)-4H-1,2,4-triazol-3-yl]methyl}sulfanyl)pyridin-1-ium-1-olate
• 别名: 2-({[5-(cyanomethyl)-4H-1,2,4-triazol-3-yl]methyl}thio)pyridinium-1-olate

登记号

• MDL号: MFCD01566275
• PubChem SID: 162068433
• PubChem CID: 615400

理论计算性质

• Acid pKa: 7.9479218
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7903008
• LogD (pH = 7.4): -0.8823623
• Log P: -0.7888624
• 摩尔折射率: 66.5936 cm^3
• 极化性: 23.91153 Å^3
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true