3GG
概要
| 表記: | 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea |
| 組成式: | C14 H12 N6 O |
| 電荷: | 0 |
| 化学式量: | 280.285 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 | 1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea |
| OpenEye OEToolkits | 1.9.2 | 1-phenyl-3-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl]urea |
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 | O=C(Nc1ccccc1)Nc3ccc(c2nnnn2)cc3 |
| InChI | InChI | 1.03 | InChI=1S/C14H12N6O/c21-14(15-11-4-2-1-3-5-11)16-12-8-6-10(7-9-12)13-17-19-20-18-13/h1-9H,(H2,15,16,21)(H,17,18,19,20) |
| InChIKey | InChI | 1.03 | KTIWLNFSBOCUHG-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3 |
| SMILES | CACTVS | 3.385 | O=C(Nc1ccccc1)Nc2ccc(cc2)c3[nH]nnn3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3[nH]nnn3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)NC(=O)Nc2ccc(cc2)c3[nH]nnn3 |
