HM6
Summary
| Name: | 4-(4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl)pyridine-2,6-dicarboxylic acid |
| Synonyms: | HYDROXYMETHYLTRIAZOLE DIPICOLINIC ACID |
| Formula: | C10 H8 N4 O5 |
| Formal charge: | 0 |
| Formula weight: | 264.194 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]pyridine-2,6-dicarboxylic acid |
| OpenEye OEToolkits | 1.9.2 | 4-[4-(hydroxymethyl)-1,2,3-triazol-1-yl]pyridine-2,6-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1nc(cc(c1)n2nnc(c2)CO)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C10H8N4O5/c15-4-5-3-14(13-12-5)6-1-7(9(16)17)11-8(2-6)10(18)19/h1-3,15H,4H2,(H,16,17)(H,18,19) |
| InChIKey | InChI | 1.03 | JVQVNGYGRNAVBP-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OCc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | OCc1cn(nn1)c2cc(nc(c2)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1c(cc(nc1C(=O)O)C(=O)O)n2cc(nn2)CO |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1c(cc(nc1C(=O)O)C(=O)O)n2cc(nn2)CO |
