ER7
概要
| 表記: | 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one |
| 組成式: | C14 H11 F N4 O |
| 電荷: | 0 |
| 化学式量: | 270.262 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 | 1-[7-(3-fluorophenyl)-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethan-1-one |
| OpenEye OEToolkits | 2.0.6 | 1-[7-(3-fluorophenyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone |
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 | n1c3n(nc1)c(c2cc(ccc2)F)c(c(C)n3)C(C)=O |
| InChI | InChI | 1.03 | InChI=1S/C14H11FN4O/c1-8-12(9(2)20)13(10-4-3-5-11(15)6-10)19-14(18-8)16-7-17-19/h3-7H,1-2H3 |
| InChIKey | InChI | 1.03 | VMZVIJOZARWDNG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3 |
| SMILES | CACTVS | 3.385 | CC(=O)c1c(C)nc2ncnn2c1c3cccc(F)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(c(n2c(n1)ncn2)c3cccc(c3)F)C(=O)C |
