XWF
Summary
| Name: | 5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}benzonitrile |
| Formula: | C18 H24 N4 O2 |
| Formal charge: | 0 |
| Formula weight: | 328.409 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-tert-butyl-2-methyl-4-{[5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazol-3-yl]methoxy}benzonitrile |
| OpenEye OEToolkits | 2.0.7 | 5-~{tert}-butyl-2-methyl-4-[(5-oxidanylidene-4-propan-2-yl-1~{H}-1,2,4-triazol-3-yl)methoxy]benzenecarbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)(C)c1cc(C#N)c(C)cc1OCC1=NNC(=O)N1C(C)C |
| InChI | InChI | 1.06 | InChI=1S/C18H24N4O2/c1-11(2)22-16(20-21-17(22)23)10-24-15-7-12(3)13(9-19)8-14(15)18(4,5)6/h7-8,11H,10H2,1-6H3,(H,21,23) |
| InChIKey | InChI | 1.06 | GKEHAUWILITGHM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)N1C(=O)NN=C1COc2cc(C)c(cc2C(C)(C)C)C#N |
| SMILES | CACTVS | 3.385 | CC(C)N1C(=O)NN=C1COc2cc(C)c(cc2C(C)(C)C)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)N2C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=NNC(=O)N2C(C)C |
