1S1
Summary
| Name: | 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile |
| Formula: | C12 H17 N9 |
| Formal charge: | 0 |
| Formula weight: | 287.324 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-ethyl-2-{[4-(methylamino)-6-(1H-1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino}butanenitrile |
| OpenEye OEToolkits | 1.7.6 | 2-ethyl-2-[[4-(methylamino)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-yl]amino]butanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | N#CC(Nc1nc(nc(n1)n2ncnc2)NC)(CC)CC |
| InChI | InChI | 1.03 | InChI=1S/C12H17N9/c1-4-12(5-2,6-13)20-10-17-9(14-3)18-11(19-10)21-8-15-7-16-21/h7-8H,4-5H2,1-3H3,(H2,14,17,18,19,20) |
| InChIKey | InChI | 1.03 | AQTLNSKLZWRJEV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N |
| SMILES | CACTVS | 3.370 | CCC(CC)(Nc1nc(NC)nc(n1)n2cncn2)C#N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC(CC)(C#N)Nc1nc(nc(n1)n2cncn2)NC |
