A1CBC
Summary
| Name: | propan-2-yl 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl]propanoate |
| Formula: | C14 H16 Cl N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 293.749 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | propan-2-yl 3-[3-(3-chlorophenyl)-1H-1,2,4-triazol-1-yl]propanoate |
| OpenEye OEToolkits | 3.1.0.0 | propan-2-yl 3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | Clc1cccc(c1)c1ncn(CCC(=O)OC(C)C)n1 |
| InChI | InChI | 1.06 | InChI=1S/C14H16ClN3O2/c1-10(2)20-13(19)6-7-18-9-16-14(17-18)11-4-3-5-12(15)8-11/h3-5,8-10H,6-7H2,1-2H3 |
| InChIKey | InChI | 1.06 | JGEAPQXGVPIXAY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)OC(=O)CCn1cnc(n1)c2cccc(Cl)c2 |
| SMILES | CACTVS | 3.385 | CC(C)OC(=O)CCn1cnc(n1)c2cccc(Cl)c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)OC(=O)CCn1cnc(n1)c2cccc(c2)Cl |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)OC(=O)CCn1cnc(n1)c2cccc(c2)Cl |
