2-[(4-prop-2-enyl-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]ethanoate

Systemtic Name: 2-[(4-prop-2-enyl-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]ethanoate Openeye Name: 2-[[4-allyl-5-(4-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[(4-prop-2-enyl-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl)thio]acetate IUPAC Name: 2-[(4-prop-2-enyl-5-pyridin-4-yl-1H-1,2,4-triazol-4-ium-3-yl)sulfanyl]acetate Traditional Name: 2-[[4-allyl-5-(4-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C12H12N4O2S MolecularWeight: 276.31428

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Descriptors Computed from Structure

Canonical SMILES:

C=CC[N+]1=C(NN=C1SCC(=O)[O-])C2=CC=NC=C2

Isomeric SMILES

C=CC[N+]1=C(NN=C1SCC(=O)[O-])C2=CC=NC=C2

InChI

InChI=1S/C12H12N4O2S/c1-2-7-16-11(9-3-5-13-6-4-9)14-15-12(16)19-8-10(17)18/h2-6H,1,7-8H2,(H,17,18)