U12
概要
| 表記: | 5-IMINO-4-(3-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE |
| 組成式: | C10 H7 F3 N6 |
| 電荷: | 0 |
| 化学式量: | 268.198 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (3Z)-3-imino-4-{(E)-[3-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine |
| OpenEye OEToolkits | 1.5.0 | 5-imino-4-[3-(trifluoromethyl)phenyl]diazenyl-pyrazol-3-amine |
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 | 10.04 | FC(F)(F)c2cccc(/N=N/C=1C(=[N@H])N=NC=1N)c2 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC1=C(N=Nc2cccc(c2)C(F)(F)F)C(=N)N=N1 |
| SMILES | CACTVS | 3.341 | NC1=C(N=Nc2cccc(c2)C(F)(F)F)C(=N)N=N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)/N=N/C2=C(N=NC2=N)N)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(cc(c1)N=NC2=C(N=NC2=N)N)C(F)(F)F |
| InChI | InChI | 1.03 | InChI=1S/C10H7F3N6/c11-10(12,13)5-2-1-3-6(4-5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8?,17-16+ |
| InChIKey | InChI | 1.03 | SNTJRGVKGCPNBK-KGQVPBNKSA-N |
