9NX
概要
| 表記: | 5-bromanyl-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol |
| 組成式: | C17 H15 Br N4 O2 S |
| 電荷: | 0 |
| 化学式量: | 419.296 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | 5-bromanyl-2-methoxy-4-[(~{E})-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+ |
| InChIKey | InChI | 1.03 | DARDDBZKGVEVKB-VXLYETTFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1cc(/C=N/n2c(SC)nnc2c3ccccc3)c(Br)cc1O |
| SMILES | CACTVS | 3.385 | COc1cc(C=Nn2c(SC)nnc2c3ccccc3)c(Br)cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | COc1cc(c(cc1O)Br)/C=N/n2c(nnc2SC)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | COc1cc(c(cc1O)Br)C=Nn2c(nnc2SC)c3ccccc3 |
