HWM
概要
| 表記: | 5-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one |
| 組成式: | C13 H11 N5 O2 |
| 電荷: | 0 |
| 化学式量: | 269.259 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-hydroxy-2-methyl-1-[4-(1H-tetrazol-5-yl)phenyl]pyridin-4(1H)-one |
| OpenEye OEToolkits | 2.0.6 | 2-methyl-5-oxidanyl-1-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]pyridin-4-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 | n1nnnc1c2ccc(cc2)N3C(=CC(C(=C3)O)=O)C |
| InChI | InChI | 1.03 | InChI=1S/C13H11N5O2/c1-8-6-11(19)12(20)7-18(8)10-4-2-9(3-5-10)13-14-16-17-15-13/h2-7,20H,1H3,(H,14,15,16,17) |
| InChIKey | InChI | 1.03 | OLTCPYAKGLAHBM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O |
| SMILES | CACTVS | 3.385 | CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=CC(=O)C(=CN1c2ccc(cc2)c3[nH]nnn3)O |
