EXP
Summary
| Name: | 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one |
| Formula: | C13 H12 Br N5 O |
| Formal charge: | 0 |
| Formula weight: | 334.171 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2-{[(3-bromophenyl)methyl]amino}-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(6H)-one |
| OpenEye OEToolkits | 2.0.6 | 2-[(3-bromophenyl)methylamino]-5-methyl-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c12nc(nn1C(CC(C)=N2)=O)NCc3cc(ccc3)Br |
| InChI | InChI | 1.03 | InChI=1S/C13H12BrN5O/c1-8-5-11(20)19-13(16-8)17-12(18-19)15-7-9-3-2-4-10(14)6-9/h2-4,6H,5,7H2,1H3,(H,15,18) |
| InChIKey | InChI | 1.03 | NONMKRIVUVFGSW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1 |
| SMILES | CACTVS | 3.385 | CC1=Nc2nc(NCc3cccc(Br)c3)nn2C(=O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=Nc2nc(nn2C(=O)C1)NCc3cccc(c3)Br |
