YEX
概要
表記: | 5-METHYL-8-(1H-PYRROL-2-YL)[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE |
組成式: | C15 H12 N4 O |
電荷: | 0 |
化学式量: | 264.282 Da |
分子種別: | non-polymer |
化合物名
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | 5-methyl-8-(1H-pyrrol-2-yl)[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one |
OpenEye OEToolkits | 1.7.0 | 5-methyl-8-(1H-pyrrol-2-yl)-2H-[1,2,4]triazolo[4,3-a]quinolin-1-one |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=C1N2c4c(C(=CC2=NN1)C)ccc(c3cccn3)c4 |
SMILES_CANONICAL | CACTVS | 3.370 | CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4 |
SMILES | CACTVS | 3.370 | CC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]ccc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccc[nH]4 |
SMILES | OpenEye OEToolkits | 1.7.0 | CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccc[nH]4 |
InChI | InChI | 1.03 | InChI=1S/C15H12N4O/c1-9-7-14-17-18-15(20)19(14)13-8-10(4-5-11(9)13)12-3-2-6-16-12/h2-8,16H,1H3,(H,18,20) |
InChIKey | InChI | 1.03 | XHMYMTXQNURDOQ-UHFFFAOYSA-N |