PTV
概要
| 表記: | 2-[[5-(4-pyridyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2-thiophenyl)ethanone |
| 組成式: | C13 H10 N4 O S2 |
| 電荷: | 0 |
| 化学式量: | 302.375 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 | 2-{[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(thiophen-2-yl)ethanone |
| OpenEye OEToolkits | 1.7.6 | 2-[(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-thiophen-2-yl-ethanone |
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 | O=C(c1sccc1)CSc3nc(c2ccncc2)nn3 |
| InChI | InChI | 1.03 | InChI=1S/C13H10N4OS2/c18-10(11-2-1-7-19-11)8-20-13-15-12(16-17-13)9-3-5-14-6-4-9/h1-7H,8H2,(H,15,16,17) |
| InChIKey | InChI | 1.03 | PCHCUBVZNSWLHT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | O=C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3 |
| SMILES | CACTVS | 3.370 | O=C(CSc1n[nH]c(n1)c2ccncc2)c3sccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(sc1)C(=O)CSc2nc([nH]n2)c3ccncc3 |
