EXJ
Summary
| Name: | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile |
| Formula: | C15 H13 Cl N6 O |
| Formal charge: | 0 |
| Formula weight: | 328.756 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3R)-3-(3-chlorophenyl)-3-[(5-methyl-7-oxo-6,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile |
| OpenEye OEToolkits | 2.0.6 | (3~{R})-3-(3-chlorophenyl)-3-[(5-methyl-7-oxidanylidene-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)amino]propanenitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C1(C)=Nc3n(C(C1)=O)nc(NC(CC#N)c2cc(Cl)ccc2)n3 |
| InChI | InChI | 1.03 | InChI=1S/C15H13ClN6O/c1-9-7-13(23)22-15(18-9)20-14(21-22)19-12(5-6-17)10-3-2-4-11(16)8-10/h2-4,8,12H,5,7H2,1H3,(H,19,21)/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | NHMPMHHRMRFBHQ-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=Nc2nc(N[C@H](CC#N)c3cccc(Cl)c3)nn2C(=O)C1 |
| SMILES | CACTVS | 3.385 | CC1=Nc2nc(N[CH](CC#N)c3cccc(Cl)c3)nn2C(=O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC1=Nc2nc(nn2C(=O)C1)N[C@H](CC#N)c3cccc(c3)Cl |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1=Nc2nc(nn2C(=O)C1)NC(CC#N)c3cccc(c3)Cl |
