IQF
概要
| 表記: | (4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine |
| 組成式: | C17 H24 N8 |
| 電荷: | 0 |
| 化学式量: | 340.426 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 | (4R)-5-ethyl-8-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine |
| OpenEye OEToolkits | 2.0.7 | 5-ethyl-8-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine |
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(nc1CCc1nc2c(C)cnc(CC)n2n1)N1CCCC1 |
| InChI | InChI | 1.03 | InChI=1S/C17H24N8/c1-4-14-18-11-12(2)16-19-13(21-25(14)16)7-8-15-20-17(22-23(15)3)24-9-5-6-10-24/h11H,4-10H2,1-3H3 |
| InChIKey | InChI | 1.03 | UMPDRXMRJVHHJO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ncc(C)c2nc(CCc3nc(nn3C)N4CCCC4)nn12 |
| SMILES | CACTVS | 3.385 | CCc1ncc(C)c2nc(CCc3nc(nn3C)N4CCCC4)nn12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C |
