4-amino-3-[(4-methoxyphenyl)amino]-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-5-one

• ChemBase编号: 80357
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: n1(c(nnc(c1=O)/C=C/c1cccs1)Nc1ccc(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1)Nc1nnc(c(=O)n1N)/C=C/c1cccs1
• InChI: InChI=1S/C16H15N5O2S/c1-23-12-6-4-11(5-7-12)18-16-20-19-14(15(22)21(16)17)9-8-13-3-2-10-24-13/h2-10H,17H2,1H3,(H,18,20)
• InChIKey: PLQIRNZFLQBFHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-3-[(4-methoxyphenyl)amino]-6-[2-(thiophen-2-yl)ethenyl]-4,5-dihydro-1,2,4-triazin-5-one
• IUPAC传统名: 4-amino-3-[(4-methoxyphenyl)amino]-6-[2-(thiophen-2-yl)ethenyl]-1,2,4-triazin-5-one
• 别名: 4-amino-3-(4-methoxyanilino)-6-[2-(2-thienyl)vinyl]-1,2,4-triazin-5(4H)-one

登记号

• MDL号: MFCD01312206
• PubChem SID: 162067477
• PubChem CID: 5708678

理论计算性质

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.809759
• LogD (pH = 7.4): 2.8099973
• Log P: 2.8100004
• 摩尔折射率: 95.2772 cm^3
• 极化性: 34.656723 Å^3
• 极化表面积: 92.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true