![4-ethyl-3-[(3-fluorobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazole](/api/spectrum/6wcNVbPZ1b4/structure.png?h=300&w=458 "4-ethyl-3-[(3-fluorobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazole")
| SpectraBase Compound ID | 7Ew0ZevjUR4 |
|---|---|
| InChI | InChI=1S/C17H16FN3S/c1-2-21-16(14-8-4-3-5-9-14)19-20-17(21)22-12-13-7-6-10-15(18)11-13/h3-11H,2,12H2,1H3 |
| InChIKey | WSDUXZHZXPYBOF-UHFFFAOYSA-N |
| Mol Weight | 313.39 g/mol |
| Molecular Formula | C17H16FN3S |
| Exact Mass | 313.104897 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 6wcNVbPZ1b4 |
|---|---|
| Name | 4-Ethyl-3-[(3-fluorobenzyl)sulfanyl]-5-phenyl-4H-1,2,4-triazole |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 313.104896864 u |
| Formula | C17H16FN3S |
| InChI | InChI=1S/C17H16FN3S/c1-2-21-16(14-8-4-3-5-9-14)19-20-17(21)22-12-13-7-6-10-15(18)11-13/h3-11H,2,12H2,1H3 |
| InChIKey | WSDUXZHZXPYBOF-UHFFFAOYSA-N |
| Molecular Weight | 313.394 g/mol |
| SMILES | C1=CC=C(C=2N(C(=NN2)SCC2=CC(F)=CC=C2)CC)C=C1 |