N8X
概要
表記: | 2-(3,5-dimethylphenyl)-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide |
組成式: | C13 H16 N4 O |
電荷: | 0 |
化学式量: | 244.292 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 | 2-(3,5-dimethylphenyl)-N-(4-methyl-4H-1,2,4-triazol-3-yl)acetamide |
OpenEye OEToolkits | 2.0.7 | 2-(3,5-dimethylphenyl)-~{N}-(4-methyl-1,2,4-triazol-3-yl)ethanamide |
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(Nc1nncn1C)Cc1cc(C)cc(C)c1 |
InChI | InChI | 1.06 | InChI=1S/C13H16N4O/c1-9-4-10(2)6-11(5-9)7-12(18)15-13-16-14-8-17(13)3/h4-6,8H,7H2,1-3H3,(H,15,16,18) |
InChIKey | InChI | 1.06 | UDMVRKGFUBDAMY-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnnc1NC(=O)Cc2cc(C)cc(C)c2 |
SMILES | CACTVS | 3.385 | Cn1cnnc1NC(=O)Cc2cc(C)cc(C)c2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)CC(=O)Nc2nncn2C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(cc(c1)CC(=O)Nc2nncn2C)C |