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

Systemtic Name: 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-(2-furylmethyl)-5-(2-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(2-furanylmethyl)-5-(2-pyridinyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-(2-furfuryl)-5-(2-pyridyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C14H12N4O3S MolecularWeight: 316.33508

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C2=[N+](C(=NN2)SCC(=O)[O-])CC3=CC=CO3

Isomeric SMILES

C1=CC=NC(=C1)C2=[N+](C(=NN2)SCC(=O)[O-])CC3=CC=CO3

InChI

InChI=1S/C14H12N4O3S/c19-12(20)9-22-14-17-16-13(11-5-1-2-6-15-11)18(14)8-10-4-3-7-21-10/h1-7H,8-9H2,(H,19,20)