IKU
Summary
| Name: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine |
| Formula: | C17 H24 N8 |
| Formal charge: | 0 |
| Formula weight: | 340.426 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2S)-2-methylpyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-a]pyrazine |
| OpenEye OEToolkits | 2.0.7 | 5,8-dimethyl-2-[2-[2-methyl-5-[(2~{S})-2-methylpyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-a]pyrazine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CCCC1C |
| InChI | InChI | 1.03 | InChI=1S/C17H24N8/c1-11-6-5-9-24(11)17-20-15(23(4)22-17)8-7-14-19-16-13(3)18-10-12(2)25(16)21-14/h10-11H,5-9H2,1-4H3 |
| InChIKey | InChI | 1.03 | QOZXHVLVJINRFE-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2 |
| SMILES | CACTVS | 3.385 | C[CH]1CCCN1c2nn(C)c(CCc3nn4c(C)cnc(C)c4n3)n2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4C)C |
