A1BLW
Summary
| Name: | ethyl [(8R)-2-{[(3-methylphenyl)methyl]amino}-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate |
| Formula: | C17 H19 N5 O3 |
| Formal charge: | 0 |
| Formula weight: | 341.364 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | ethyl [(8R)-2-{[(3-methylphenyl)methyl]amino}-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate |
| OpenEye OEToolkits | 3.1.0.0 | ethyl 2-[2-[(3-methylphenyl)methylamino]-7-oxidanylidene-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]ethanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OCC)CC1=CC(=O)n2nc(nc2N1)NCc1cccc(C)c1 |
| InChI | InChI | 1.06 | InChI=1S/C17H19N5O3/c1-3-25-15(24)9-13-8-14(23)22-17(19-13)20-16(21-22)18-10-12-6-4-5-11(2)7-12/h4-8H,3,9-10H2,1-2H3,(H2,18,19,20,21) |
| InChIKey | InChI | 1.06 | GXXMCLNUFIIGAQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)CC1=CC(=O)n2nc(NCc3cccc(C)c3)nc2N1 |
| SMILES | CACTVS | 3.385 | CCOC(=O)CC1=CC(=O)n2nc(NCc3cccc(C)c3)nc2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCOC(=O)CC1=CC(=O)n2c(nc(n2)NCc3cccc(c3)C)N1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCOC(=O)CC1=CC(=O)n2c(nc(n2)NCc3cccc(c3)C)N1 |
