8D4
Summary
| Name: | 5-phenyl-1H-1,2,3-triazole-4-carboxylic 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 | 5-phenyl-1H-1,2,3-triazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 5-phenyl-1~{H}-1,2,3-triazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)c2c(c1ccccc1)nnn2 |
| InChI | InChI | 1.03 | InChI=1S/C9H7N3O2/c13-9(14)8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12) |
| InChIKey | InChI | 1.03 | KZVFXYXQNAYXFT-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1nn[nH]c1c2ccccc2 |
| SMILES | CACTVS | 3.385 | OC(=O)c1nn[nH]c1c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2c(nn[nH]2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | c1ccc(cc1)c2c(nn[nH]2)C(=O)O |
