JIV
Summary
| Name: | (4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine |
| Formula: | C16 H21 Cl N8 |
| Formal charge: | 0 |
| Formula weight: | 360.845 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (4S)-8-chloro-5,7-dimethyl-2-{2-[1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl]ethyl}[1,2,4]triazolo[1,5-c]pyrimidine |
| OpenEye OEToolkits | 2.0.7 | 8-chloranyl-5,7-dimethyl-2-[2-(2-methyl-5-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 | Cn1nc(nc1CCc1nc2c(Cl)c(C)nc(C)n2n1)N1CCCC1 |
| InChI | InChI | 1.03 | InChI=1S/C16H21ClN8/c1-10-14(17)15-19-12(21-25(15)11(2)18-10)6-7-13-20-16(22-23(13)3)24-8-4-5-9-24/h4-9H2,1-3H3 |
| InChIKey | InChI | 1.03 | YVAQHEWFJCNZIR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)nc(C)c(Cl)c3n2)N4CCCC4 |
| SMILES | CACTVS | 3.385 | Cn1nc(nc1CCc2nn3c(C)nc(C)c(Cl)c3n2)N4CCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(c2nc(nn2c(n1)C)CCc3nc(nn3C)N4CCCC4)Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(c2nc(nn2c(n1)C)CCc3nc(nn3C)N4CCCC4)Cl |
