9RM
概要
| 表記: | 6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one |
| 組成式: | C11 H9 F3 N4 O |
| 電荷: | 0 |
| 化学式量: | 270.211 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 | 6-methyl-5-{[3-(trifluoromethyl)phenyl]amino}-1,2,4-triazin-3(4H)-one |
| OpenEye OEToolkits | 1.7.6 | 6-methyl-5-[[3-(trifluoromethyl)phenyl]amino]-4H-1,2,4-triazin-3-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 | O=C2N=NC(=C(Nc1cc(ccc1)C(F)(F)F)N2)C |
| InChI | InChI | 1.03 | InChI=1S/C11H9F3N4O/c1-6-9(16-10(19)18-17-6)15-8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H2,15,16,18,19) |
| InChIKey | InChI | 1.03 | DDMOHNSTFUBVJB-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F |
| SMILES | CACTVS | 3.385 | CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC1=C(NC(=O)N=N1)Nc2cccc(c2)C(F)(F)F |
