WSY
Summary
| Name: | 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid |
| Formula: | C7 H11 N3 O2 |
| Formal charge: | 0 |
| Formula weight: | 169.181 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | n1(CCC(=O)O)c(C)nc(n1)C |
| InChI | InChI | 1.03 | InChI=1S/C7H11N3O2/c1-5-8-6(2)10(9-5)4-3-7(11)12/h3-4H2,1-2H3,(H,11,12) |
| InChIKey | InChI | 1.03 | ZEQPXXPPGJVSJN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1nn(CCC(O)=O)c(C)n1 |
| SMILES | CACTVS | 3.385 | Cc1nn(CCC(O)=O)c(C)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc(n(n1)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc(n(n1)CCC(=O)O)C |
