A1AI5
Summary
| Name: | 1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-one |
| Formula: | C9 H7 Cl N4 O |
| Formal charge: | 0 |
| Formula weight: | 222.631 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(3-chlorophenyl)-2-(2H-tetrazol-5-yl)ethan-1-one |
| OpenEye OEToolkits | 2.0.7 | 1-(3-chlorophenyl)-2-(2~{H}-1,2,3,4-tetrazol-5-yl)ethanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Cc1n[NH]nn1)c1cccc(Cl)c1 |
| InChI | InChI | 1.06 | InChI=1S/C9H7ClN4O/c10-7-3-1-2-6(4-7)8(15)5-9-11-13-14-12-9/h1-4H,5H2,(H,11,12,13,14) |
| InChIKey | InChI | 1.06 | ABPAVOQJRPASKZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Clc1cccc(c1)C(=O)Cc2n[nH]nn2 |
| SMILES | CACTVS | 3.385 | Clc1cccc(c1)C(=O)Cc2n[nH]nn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)C(=O)Cc2n[nH]nn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(cc(c1)Cl)C(=O)Cc2n[nH]nn2 |
