![3-(2-Chloro-benzylsulfanyl)-4-phenyl-4H-[1,2,4]triazole](/api/spectrum/Kd06F5hCQy0/structure.png?h=300&w=458 "3-(2-Chloro-benzylsulfanyl)-4-phenyl-4H-[1,2,4]triazole")
| SpectraBase Compound ID | LCI1TTuOukt |
|---|---|
| InChI | InChI=1S/C15H12ClN3S/c16-14-9-5-4-6-12(14)10-20-15-18-17-11-19(15)13-7-2-1-3-8-13/h1-9,11H,10H2 |
| InChIKey | PNYQMFOCAQMDLF-UHFFFAOYSA-N |
| Mol Weight | 301.8 g/mol |
| Molecular Formula | C15H12ClN3S |
| Exact Mass | 301.044046 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Kd06F5hCQy0 |
|---|---|
| Name | 3-(2-Chloro-benzylsulfanyl)-4-phenyl-4H-[1,2,4]triazole |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 301.044046272 u |
| Formula | C15H12ClN3S |
| InChI | InChI=1S/C15H12ClN3S/c16-14-9-5-4-6-12(14)10-20-15-18-17-11-19(15)13-7-2-1-3-8-13/h1-9,11H,10H2 |
| InChIKey | PNYQMFOCAQMDLF-UHFFFAOYSA-N |
| Molecular Weight | 301.795 g/mol |
| SMILES | C1=CC=C(N2C(=NN=C2)SCC2=CC=CC=C2Cl)C=C1 |