ZRS
Summary
| Name: | 4-(1H-1,2,4-triazol-1-yl)benzoic acid |
| Formula: | C9 H7 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 189.171 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-(1H-1,2,4-triazol-1-yl)benzoic acid |
| OpenEye OEToolkits | 2.0.7 | 4-(1,2,4-triazol-1-yl)benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccc(cc1)n1cncn1 |
| InChI | InChI | 1.03 | InChI=1S/C9H7N3O2/c13-9(14)7-1-3-8(4-2-7)12-6-10-5-11-12/h1-6H,(H,13,14) |
| InChIKey | InChI | 1.03 | FOMQQGKCPYKKHQ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(cc1)n2cncn2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(cc1)n2cncn2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)O)n2cncn2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C(=O)O)n2cncn2 |
