BWM
概要
| 表記: | N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide |
| 組成式: | C13 H16 N4 O |
| 電荷: | 0 |
| 化学式量: | 244.292 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 | N-{[2-(3,5-dimethyl-4H-1,2,4-triazol-4-yl)phenyl]methyl}acetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[[2-(3,5-dimethyl-1,2,4-triazol-4-yl)phenyl]methyl]ethanamide |
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 | c2c(c(n1c(nnc1C)C)ccc2)CNC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C13H16N4O/c1-9-15-16-10(2)17(9)13-7-5-4-6-12(13)8-14-11(3)18/h4-7H,8H2,1-3H3,(H,14,18) |
| InChIKey | InChI | 1.03 | FLTCDBPTYKZRMD-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)NCc1ccccc1n2c(C)nnc2C |
| SMILES | CACTVS | 3.385 | CC(=O)NCc1ccccc1n2c(C)nnc2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1nnc(n1c2ccccc2CNC(=O)C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1nnc(n1c2ccccc2CNC(=O)C)C |
