IVT
Summary
| Name: | (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-a]pyrazine |
| Formula: | C16 H22 N8 |
| Formal charge: | 0 |
| Formula weight: | 326.399 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-5,8-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-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-pyrrolidin-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)N1CCCC1 |
| InChI | InChI | 1.03 | InChI=1S/C16H22N8/c1-11-10-17-12(2)15-18-13(20-24(11)15)6-7-14-19-16(21-22(14)3)23-8-4-5-9-23/h10H,4-9H2,1-3H3 |
| InChIKey | InChI | 1.03 | WZNPGGLMZXCEJN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCC4 |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C |
