ethyl 4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazine-3-carboxylate

• ChemBase编号: 82150
• 分子式: C12H12N4O3S
• 平均质量: 292.31368
• 单一同位素质量: 292.06301126
• SMILES: n1(c(nnc(c1=O)/C=C/c1cccs1)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1nnc(c(=O)n1N)/C=C/c1cccs1
• InChI: InChI=1S/C12H12N4O3S/c1-2-19-12(18)10-15-14-9(11(17)16(10)13)6-5-8-4-3-7-20-8/h3-7H,2,13H2,1H3
• InChIKey: BRZQHUZXSASBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazine-3-carboxylate
• IUPAC传统名: ethyl 4-amino-5-oxo-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazine-3-carboxylate
• 别名: ethyl 4-amino-5-oxo-6-[2-(2-thienyl)vinyl]-4,5-dihydro-1,2,4-triazine-3-carboxylate

登记号

• MDL号: MFCD01312636
• PubChem SID: 162069269
• PubChem CID: 5708925

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7554896
• LogD (pH = 7.4): 1.7556007
• Log P: 1.7556021
• 摩尔折射率: 74.9948 cm^3
• 极化性: 27.779972 Å^3
• 极化表面积: 97.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true