A1MBC
Summary
| Name: | 3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine |
| Synonyms: | MERCK-544 Compound 544 |
| Formula: | C17 H25 N3 |
| Formal charge: | 0 |
| Formula weight: | 271.401 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-(1-adamantyl)-6,7,8,9-tetrahydro-5~{H}-[1,2,4]triazolo[4,3-a]azepine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H25N3/c1-2-4-15-18-19-16(20(15)5-3-1)17-9-12-6-13(10-17)8-14(7-12)11-17/h12-14H,1-11H2/t12-,13+,14-,17- |
| InChIKey | InChI | 1.06 | VFTQRHWULYJKCI-ZZNDEYBLSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4 |
| SMILES | CACTVS | 3.385 | C1CCn2c(CC1)nnc2C34CC5CC(CC(C5)C3)C4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | C1CCc2nnc(n2CC1)C34CC5CC(C3)CC(C5)C4 |
