X8E
概要
| 表記: | 5-METHYL-8-PYRIDIN-4-YL[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1(2H)-ONE |
| 組成式: | C16 H12 N4 O |
| 電荷: | 0 |
| 化学式量: | 276.293 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | 5-methyl-8-pyridin-4-yl[1,2,4]triazolo[4,3-a]quinolin-1(2H)-one |
| OpenEye OEToolkits | 1.6.1 | 5-methyl-8-pyridin-4-yl-2H-[1,2,4]triazolo[4,5-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 | 10.04 | O=C1N2c4c(C(=CC2=NN1)C)ccc(c3ccncc3)c4 |
| SMILES_CANONICAL | CACTVS | 3.352 | CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4 |
| SMILES | CACTVS | 3.352 | CC1=CC2=NNC(=O)N2c3cc(ccc13)c4ccncc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4 |
| SMILES | OpenEye OEToolkits | 1.6.1 | CC1=CC2=NNC(=O)N2c3c1ccc(c3)c4ccncc4 |
| InChI | InChI | 1.03 | InChI=1S/C16H12N4O/c1-10-8-15-18-19-16(21)20(15)14-9-12(2-3-13(10)14)11-4-6-17-7-5-11/h2-9H,1H3,(H,19,21) |
| InChIKey | InChI | 1.03 | PKZCGWBROCHAKF-UHFFFAOYSA-N |
