0GW
概要
| 表記: | 5-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
| 組成式: | C13 H12 N4 O2 |
| 電荷: | 0 |
| 化学式量: | 256.26 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-(1-ethoxyisoquinolin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
| OpenEye OEToolkits | 2.0.7 | 3-(1-ethoxyisoquinolin-3-yl)-1,4-dihydro-1,2,4-triazol-5-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 | CCOc1nc(cc2ccccc12)C=1NC(=O)NN=1 |
| InChI | InChI | 1.03 | InChI=1S/C13H12N4O2/c1-2-19-12-9-6-4-3-5-8(9)7-10(14-12)11-15-13(18)17-16-11/h3-7H,2H2,1H3,(H2,15,16,17,18) |
| InChIKey | InChI | 1.03 | RHTTUBBYQVKYBV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOc1nc(cc2ccccc12)C3=NNC(=O)N3 |
| SMILES | CACTVS | 3.385 | CCOc1nc(cc2ccccc12)C3=NNC(=O)N3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOc1c2ccccc2cc(n1)C3=NNC(=O)N3 |
