![4-Allyl-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol](/api/spectrum/7XD7EPAeX73/structure.png?h=300&w=458 "4-Allyl-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol")
| SpectraBase Compound ID | JmDnXinuScN |
|---|---|
| InChI | InChI=1S/C14H17N3OS/c1-4-5-17-13(15-16-14(17)19)9-18-12-7-10(2)6-11(3)8-12/h4,6-8H,1,5,9H2,2-3H3,(H,16,19) |
| InChIKey | CFZKYSQSJFABLU-UHFFFAOYSA-N |
| Mol Weight | 275.37 g/mol |
| Molecular Formula | C14H17N3OS |
| Exact Mass | 275.109233 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7XD7EPAeX73 |
|---|---|
| Name | 4-Allyl-5-[(3,5-dimethylphenoxy)methyl]-4H-1,2,4-triazole-3-thiol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 275.109233352 u |
| Formula | C14H17N3OS |
| InChI | InChI=1S/C14H17N3OS/c1-4-5-17-13(15-16-14(17)19)9-18-12-7-10(2)6-11(3)8-12/h4,6-8H,1,5,9H2,2-3H3,(H,16,19) |
| InChIKey | CFZKYSQSJFABLU-UHFFFAOYSA-N |
| SMILES | C=1(S)N(C(=NN1)COC1=CC(=CC(=C1)C)C)CC=C |