90M
概要
| 表記: | N-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide |
| 組成式: | C12 H12 F N3 O S |
| 電荷: | 0 |
| 化学式量: | 265.307 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-[3-(4-fluorophenyl)-4-methyl-1H-pyrazol-5-yl]-2-sulfanylacetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazol-5-yl]-2-sulfanyl-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 | n2c(c(c(c1ccc(cc1)F)n2)C)NC(=O)CS |
| InChI | InChI | 1.03 | InChI=1S/C12H12FN3OS/c1-7-11(8-2-4-9(13)5-3-8)15-16-12(7)14-10(17)6-18/h2-5,18H,6H2,1H3,(H2,14,15,16,17) |
| InChIKey | InChI | 1.03 | OEKXLMYSWGDSPL-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS |
| SMILES | CACTVS | 3.385 | Cc1c([nH]nc1c2ccc(F)cc2)NC(=O)CS |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(n[nH]c1NC(=O)CS)c2ccc(cc2)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(n[nH]c1NC(=O)CS)c2ccc(cc2)F |
