6IT
概要
| 表記: | ~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine |
| 組成式: | C16 H16 Cl F3 N8 |
| 電荷: | 0 |
| 化学式量: | 412.8 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 | 2.0.7 | ~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine |
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/C16H16ClF3N8/c17-15-26-25-13-6-5-12(27-28(13)15)23-10-3-1-9(2-4-10)22-11-7-8-21-14(24-11)16(18,19)20/h5-10H,1-4H2,(H,23,27)(H,21,22,24)/t9-,10+ |
| InChIKey | InChI | 1.03 | ONWCUJRODWUZTD-AOOOYVTPSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1nccc(N[C@@H]2CC[C@@H](CC2)Nc3ccc4nnc(Cl)n4n3)n1 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1nccc(N[CH]2CC[CH](CC2)Nc3ccc4nnc(Cl)n4n3)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc2nnc(n2nc1NC3CCC(CC3)Nc4ccnc(n4)C(F)(F)F)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc2nnc(n2nc1NC3CCC(CC3)Nc4ccnc(n4)C(F)(F)F)Cl |
