6G7
概要
| 表記: | 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
| 組成式: | C14 H10 F N3 O3 |
| 電荷: | 0 |
| 化学式量: | 287.246 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 | 5-(2,4-dihydroxyphenyl)-4-(2-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one |
| OpenEye OEToolkits | 2.0.4 | 3-[2,4-bis(oxidanyl)phenyl]-4-(2-fluorophenyl)-1~{H}-1,2,4-triazol-5-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 | c3(cc(O)c(C=1N(C(=O)NN=1)c2c(F)cccc2)cc3)O |
| InChI | InChI | 1.03 | InChI=1S/C14H10FN3O3/c15-10-3-1-2-4-11(10)18-13(16-17-14(18)21)9-6-5-8(19)7-12(9)20/h1-7,19-20H,(H,17,21) |
| InChIKey | InChI | 1.03 | CMOWBCZHKWQARR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(c(O)c1)C2=NNC(=O)N2c3ccccc3F |
| SMILES | CACTVS | 3.385 | Oc1ccc(c(O)c1)C2=NNC(=O)N2c3ccccc3F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | c1ccc(c(c1)N2C(=NNC2=O)c3ccc(cc3O)O)F |
| SMILES | OpenEye OEToolkits | 2.0.4 | c1ccc(c(c1)N2C(=NNC2=O)c3ccc(cc3O)O)F |
