IOU
概要
| 表記: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine |
| 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 | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(3S)-3-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine |
| OpenEye OEToolkits | 2.0.7 | 5,8-dimethyl-2-[2-[2-methyl-5-[(3~{S})-3-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine |
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)ncc(C)n2n1)N1CC(C)CC1 |
| InChI | InChI | 1.03 | InChI=1S/C17H24N8/c1-11-7-8-24(10-11)17-20-15(23(4)22-17)6-5-14-19-16-13(3)18-9-12(2)25(16)21-14/h9,11H,5-8,10H2,1-4H3 |
| InChIKey | InChI | 1.03 | ODLMWWMAGVZRPO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2 |
| SMILES | CACTVS | 3.385 | C[CH]1CCN(C1)c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC(C4)C)C |
