QBP
概要
| 表記: | 5-[4-(trifluoromethyl)phenyl]-1H-tetrazole |
| 組成式: | C8 H5 F3 N4 |
| 電荷: | 0 |
| 化学式量: | 214.147 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-[4-(trifluoromethyl)phenyl]-1H-tetrazole |
| OpenEye OEToolkits | 2.0.7 | 5-[4-(trifluoromethyl)phenyl]-1~{H}-1,2,3,4-tetrazole |
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 | C(F)(F)(c2ccc(c1nnnn1)cc2)F |
| InChI | InChI | 1.03 | InChI=1S/C8H5F3N4/c9-8(10,11)6-3-1-5(2-4-6)7-12-14-15-13-7/h1-4H,(H,12,13,14,15) |
| InChIKey | InChI | 1.03 | CCVCHQBLMDMSNN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)c2[nH]nnn2 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1ccc(cc1)c2[nH]nnn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2[nH]nnn2)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1c2[nH]nnn2)C(F)(F)F |
