WAO
概要
| 表記: | 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| 組成式: | C10 H9 Cl F N3 O |
| 電荷: | 0 |
| 化学式量: | 241.649 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 | 2-[(3-chloro-4-fluorophenyl)methyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| OpenEye OEToolkits | 2.0.7 | 2-[(3-chloranyl-4-fluoranyl-phenyl)methyl]-4-methyl-1,2,4-triazol-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 | Fc1ccc(cc1Cl)CN1N=CN(C)C1=O |
| InChI | InChI | 1.06 | InChI=1S/C10H9ClFN3O/c1-14-6-13-15(10(14)16)5-7-2-3-9(12)8(11)4-7/h2-4,6H,5H2,1H3 |
| InChIKey | InChI | 1.06 | XYJULHJUPZIRQX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O |
| SMILES | CACTVS | 3.385 | CN1C=NN(Cc2ccc(F)c(Cl)c2)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1C=NN(C1=O)Cc2ccc(c(c2)Cl)F |
