W5C
概要
表記: | 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one |
組成式: | C11 H11 N3 O S |
電荷: | 0 |
化学式量: | 233.29 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-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethan-1-one |
OpenEye OEToolkits | 2.0.7 | 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-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 | Cn1cnnc1SCC(=O)c1ccccc1 |
InChI | InChI | 1.06 | InChI=1S/C11H11N3OS/c1-14-8-12-13-11(14)16-7-10(15)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3 |
InChIKey | InChI | 1.06 | MQPQQMUJJODTTJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnnc1SCC(=O)c2ccccc2 |
SMILES | CACTVS | 3.385 | Cn1cnnc1SCC(=O)c2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cnnc1SCC(=O)c2ccccc2 |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cnnc1SCC(=O)c2ccccc2 |