WJ8
Summary
| Name: | (8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| Formula: | C12 H9 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 260.679 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (8S)-5-(chloromethyl)-2-phenyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one |
| OpenEye OEToolkits | 2.0.7 | 5-(chloromethyl)-2-phenyl-4~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1C=C(Nc2nc(nn12)c1ccccc1)CCl |
| InChI | InChI | 1.06 | InChI=1S/C12H9ClN4O/c13-7-9-6-10(18)17-12(14-9)15-11(16-17)8-4-2-1-3-5-8/h1-6H,7H2,(H,14,15,16) |
| InChIKey | InChI | 1.06 | WZIPDUUXDBOGQV-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3 |
| SMILES | CACTVS | 3.385 | ClCC1=CC(=O)n2nc(nc2N1)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CCl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)c2nc3n(n2)C(=O)C=C(N3)CCl |
