R6Z
概要
| 表記: | 3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide |
| 組成式: | C16 H10 F3 N9 O |
| 電荷: | 0 |
| 化学式量: | 401.306 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 | 3-(1H-tetrazol-5-yl)-N-[3-(1H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide |
| OpenEye OEToolkits | 2.0.7 | 3-(1~{H}-1,2,3,4-tetrazol-5-yl)-~{N}-[3-(1~{H}-1,2,3,4-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)benzamide |
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(=O)(c1cc(C(F)(F)F)cc(c1)c2nnnn2)Nc3cccc(c3)c4nnnn4 |
| InChI | InChI | 1.03 | InChI=1S/C16H10F3N9O/c17-16(18,19)11-5-9(14-23-27-28-24-14)4-10(6-11)15(29)20-12-3-1-2-8(7-12)13-21-25-26-22-13/h1-7H,(H,20,29)(H,21,22,25,26)(H,23,24,27,28) |
| InChIKey | InChI | 1.03 | JWIBBWSLVMIVLC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4 |
| SMILES | CACTVS | 3.385 | FC(F)(F)c1cc(cc(c1)c2[nH]nnn2)C(=O)Nc3cccc(c3)c4[nH]nnn4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3)c4[nH]nnn4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)NC(=O)c2cc(cc(c2)C(F)(F)F)c3[nH]nnn3)c4[nH]nnn4 |
