6-methyl-3-(prop-2-en-1-ylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase编号: 121699
• 分子式: C7H9N3OS
• 平均质量: 183.23086
• 单一同位素质量: 183.04663292
• SMILES: [nH]1c(=O)c(nnc1SCC=C)C
• Canonical SMILES: Cc1nnc([nH]c1=O)SCC=C
• InChI: InChI=1S/C7H9N3OS/c1-3-4-12-7-8-6(11)5(2)9-10-7/h3H,1,4H2,2H3,(H,8,10,11)
• InChIKey: BWAQMHZNDIIZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-(prop-2-en-1-ylsulfanyl)-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC传统名: 6-methyl-3-(prop-2-en-1-ylsulfanyl)-4H-1,2,4-triazin-5-one
• 别名: 3-(allylthio)-6-methyl-1,2,4-triazin-5(4H)-one

登记号

• PubChem SID: 162216052
• PubChem CID: 1564228

理论计算性质

• Acid pKa: 10.283104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0855211
• LogD (pH = 7.4): 1.0850242
• Log P: 1.0855274
• 摩尔折射率: 49.0232 cm^3
• 极化性: 18.434996 Å^3
• 极化表面积: 53.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true