76B
概要
| 表記: | 5-(4-fluorophenyl)-2,3-dihydroxy-N-[2-[5-(2-methylpyridin-4-yl)-4H-1,2,4-triazol-3-yl]ethyl]benzamide |
| 別名: | 4'-fluoro-4,5-dihydroxy-N-{2-[3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
| 組成式: | C23 H20 F N5 O3 |
| 電荷: | 0 |
| 化学式量: | 433.435 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 | 4'-fluoro-4,5-dihydroxy-N-{2-[3-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,1'-biphenyl]-3-carboxamide |
| OpenEye OEToolkits | 2.0.5 | 5-(4-fluorophenyl)-~{N}-[2-[3-(2-methylpyridin-4-yl)-1~{H}-1,2,4-triazol-5-yl]ethyl]-2,3-bis(oxidanyl)benzamide |
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 | n4c(c1ccnc(c1)C)nc(CCNC(c2c(O)c(O)cc(c2)c3ccc(cc3)F)=O)n4 |
| InChI | InChI | 1.03 | InChI=1S/C23H20FN5O3/c1-13-10-15(6-8-25-13)22-27-20(28-29-22)7-9-26-23(32)18-11-16(12-19(30)21(18)31)14-2-4-17(24)5-3-14/h2-6,8,10-12,30-31H,7,9H2,1H3,(H,26,32)(H,27,28,29) |
| InChIKey | InChI | 1.03 | ZQNYOBSVRHHBCA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1cc(ccn1)c2n[nH]c(CCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)n2 |
| SMILES | CACTVS | 3.385 | Cc1cc(ccn1)c2n[nH]c(CCNC(=O)c3cc(cc(O)c3O)c4ccc(F)cc4)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.5 | Cc1cc(ccn1)c2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F |
| SMILES | OpenEye OEToolkits | 2.0.5 | Cc1cc(ccn1)c2nc([nH]n2)CCNC(=O)c3cc(cc(c3O)O)c4ccc(cc4)F |
