IZH
Summary
| Name: | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine |
| Formula: | C17 H21 F3 N8 |
| Formal charge: | 0 |
| Formula weight: | 394.397 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-5,8-dimethyl-2-(2-{1-methyl-3-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]-1H-1,2,4-triazol-5-yl}ethyl)[1,2,4]triazolo[1,5-c]pyrimidine |
| OpenEye OEToolkits | 2.0.7 | 5,8-dimethyl-2-[2-[2-methyl-5-[(2~{R})-2-(trifluoromethyl)pyrrolidin-1-yl]-1,2,4-triazol-3-yl]ethyl]-[1,2,4]triazolo[1,5-c]pyrimidine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | FC(F)(F)C1CCCN1c1nc(CCc2nc3c(C)cnc(C)n3n2)n(C)n1 |
| InChI | InChI | 1.03 | InChI=1S/C17H21F3N8/c1-10-9-21-11(2)28-15(10)22-13(24-28)6-7-14-23-16(25-26(14)3)27-8-4-5-12(27)17(18,19)20/h9,12H,4-8H2,1-3H3 |
| InChIKey | InChI | 1.03 | IYOBWTXUXXCLEH-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[C@@H]4C(F)(F)F |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)ncc(C)c3n2)N4CCC[CH]4C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCC[C@@H]4C(F)(F)F)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cnc(n2c1nc(n2)CCc3nc(nn3C)N4CCCC4C(F)(F)F)C |
