YEU
Summary
| Name: | (5M)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| Formula: | C13 H16 Cl N3 O |
| Formal charge: | 0 |
| Formula weight: | 265.739 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5M)-5-[4-chloro-5-methyl-2-(propan-2-yl)phenyl]-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one |
| OpenEye OEToolkits | 2.0.7 | 3-(4-chloranyl-5-methyl-2-propan-2-yl-phenyl)-4-methyl-1~{H}-1,2,4-triazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)c1cc(Cl)c(C)cc1C1=NNC(=O)N1C |
| InChI | InChI | 1.06 | InChI=1S/C13H16ClN3O/c1-7(2)9-6-11(14)8(3)5-10(9)12-15-16-13(18)17(12)4/h5-7H,1-4H3,(H,16,18) |
| InChIKey | InChI | 1.06 | RMGMYJHKDQFKGQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cc(Cl)c(C)cc1C2=NNC(=O)N2C |
| SMILES | CACTVS | 3.385 | CC(C)c1cc(Cl)c(C)cc1C2=NNC(=O)N2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)C(C)C)C2=NNC(=O)N2C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1cc(c(cc1Cl)C(C)C)C2=NNC(=O)N2C |
