IF2
概要
| 表記: | 2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline |
| 組成式: | C18 H22 N6 |
| 電荷: | 0 |
| 化学式量: | 322.407 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 | 2-methyl-3-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}quinoxaline |
| OpenEye OEToolkits | 2.0.7 | 2-methyl-3-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]quinoxaline |
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 | Cn1nc(nc1CCc1nc2ccccc2nc1C)N1CCCC1 |
| InChI | InChI | 1.03 | InChI=1S/C18H22N6/c1-13-14(20-16-8-4-3-7-15(16)19-13)9-10-17-21-18(22-23(17)2)24-11-5-6-12-24/h3-4,7-8H,5-6,9-12H2,1-2H3 |
| InChIKey | InChI | 1.03 | ZUAIWYADJGPJRY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4 |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2nc3ccccc3nc2C)N4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(nc2ccccc2n1)CCc3nc(nn3C)N4CCCC4 |
