6PQ
概要
| 表記: | 5-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole |
| 組成式: | C16 H17 N3 O S |
| 電荷: | 0 |
| 化学式量: | 299.391 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-{3-[(4-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2,4-dimethyl-1,3-thiazole |
| OpenEye OEToolkits | 2.0.4 | 5-[3-[(4-methoxyphenyl)methyl]-1~{H}-pyrazol-5-yl]-2,4-dimethyl-1,3-thiazole |
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 | c3(c2cc(Cc1ccc(OC)cc1)nn2)sc(nc3C)C |
| InChI | InChI | 1.03 | InChI=1S/C16H17N3OS/c1-10-16(21-11(2)17-10)15-9-13(18-19-15)8-12-4-6-14(20-3)7-5-12/h4-7,9H,8H2,1-3H3,(H,18,19) |
| InChIKey | InChI | 1.03 | SAOOKSMYZRFYPC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1 |
| SMILES | CACTVS | 3.385 | COc1ccc(Cc2cc([nH]n2)c3sc(C)nc3C)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | Cc1c(sc(n1)C)c2cc(n[nH]2)Cc3ccc(cc3)OC |
| SMILES | OpenEye OEToolkits | 2.0.4 | Cc1c(sc(n1)C)c2cc(n[nH]2)Cc3ccc(cc3)OC |
