JZZ
Summary
| Name: | 4-[7-(3,3-dimethylbut-1-yn-1-yl)naphthalen-1-yl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| Formula: | C20 H21 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 335.4 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.6.1 | 4-[7-(3,3-dimethylbut-1-ynyl)naphthalen-1-yl]-5-methoxy-2-methyl-1,2,4-triazol-3-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES_CANONICAL | CACTVS | 3.352 | COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C |
| SMILES | CACTVS | 3.352 | COC1=NN(C)C(=O)N1c2cccc3ccc(cc23)C#CC(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C)C#Cc1ccc2cccc(c2c1)N3C(=NN(C3=O)C)OC |
| InChI | InChI | 1.03 | InChI=1S/C20H21N3O2/c1-20(2,3)12-11-14-9-10-15-7-6-8-17(16(15)13-14)23-18(25-5)21-22(4)19(23)24/h6-10,13H,1-5H3 |
| InChIKey | InChI | 1.03 | XLOATFKILHMZGY-UHFFFAOYSA-N |
