90J
概要
| 表記: | N-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide |
| 組成式: | C11 H10 F N3 O S |
| 電荷: | 0 |
| 化学式量: | 251.28 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-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]-2-sulfanylacetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[4-(4-fluorophenyl)-1~{H}-pyrazol-3-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 | c2c(c1ccc(F)cc1)c(nn2)NC(=O)CS |
| InChI | InChI | 1.03 | InChI=1S/C11H10FN3OS/c12-8-3-1-7(2-4-8)9-5-13-15-11(9)14-10(16)6-17/h1-5,17H,6H2,(H2,13,14,15,16) |
| InChIKey | InChI | 1.03 | HWWIANSIKWTQRY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Fc1ccc(cc1)c2c[nH]nc2NC(=O)CS |
| SMILES | CACTVS | 3.385 | Fc1ccc(cc1)c2c[nH]nc2NC(=O)CS |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2c[nH]nc2NC(=O)CS)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1cc(ccc1c2c[nH]nc2NC(=O)CS)F |
