IT0
Summary
| Name: | 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid |
| Formula: | C17 H13 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 323.303 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[4-(phenylmethyl)-1,2,3-triazol-1-yl]phthalic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C17H13N3O4/c21-16(22)13-7-4-8-14(15(13)17(23)24)20-10-12(18-19-20)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H,21,22)(H,23,24) |
| InChIKey | InChI | 1.06 | HHRXBBYEGYCTGF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)c1cccc(n2cc(Cc3ccccc3)nn2)c1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cc2cn(nn2)c3cccc(c3C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cc2cn(nn2)c3cccc(c3C(=O)O)C(=O)O |
