JTX
Summary
| Name: | (4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine |
| Formula: | C16 H19 F3 N8 |
| Formal charge: | 0 |
| Formula weight: | 380.371 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-5-methyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}-8-(trifluoromethyl)[1,2,4]triazolo[1,5-c]pyrimidine |
| OpenEye OEToolkits | 2.0.7 | 5-methyl-2-[2-(2-methyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethyl]-8-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)c1cnc(C)n2nc(nc12)CCc1nc(nn1C)N1CCCC1 |
| InChI | InChI | 1.03 | InChI=1S/C16H19F3N8/c1-10-20-9-11(16(17,18)19)14-21-12(23-27(10)14)5-6-13-22-15(24-25(13)2)26-7-3-4-8-26/h9H,3-8H2,1-2H3 |
| InChIKey | InChI | 1.03 | QFPMZHXWGQCPET-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)ncc(c3n2)C(F)(F)F)N4CCCC4 |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)ncc(c3n2)C(F)(F)F)N4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ncc(c2n1nc(n2)CCc3nc(nn3C)N4CCCC4)C(F)(F)F |
