![[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid](/api/spectrum/488fRlBrW5S/structure.png?h=300&w=458 "[(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid")
| SpectraBase Compound ID | LHzddQaPsvX |
|---|---|
| InChI | InChI=1S/C13H13N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h2-7H,1,8-9H2,(H,17,18) |
| InChIKey | GZZCGBONHJILEF-UHFFFAOYSA-N |
| Mol Weight | 275.33 g/mol |
| Molecular Formula | C13H13N3O2S |
| Exact Mass | 275.072848 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 488fRlBrW5S |
|---|---|
| Name | [(4-Allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]acetic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 275.072847843 u |
| Formula | C13H13N3O2S |
| InChI | InChI=1S/C13H13N3O2S/c1-2-8-16-12(10-6-4-3-5-7-10)14-15-13(16)19-9-11(17)18/h2-7H,1,8-9H2,(H,17,18) |
| InChIKey | GZZCGBONHJILEF-UHFFFAOYSA-N |
| Molecular Weight | 275.326 g/mol |
| SMILES | OC(=O)CSC=1N(C(=NN1)C1=CC=CC=C1)CC=C |