2-[[4-methyl-5-[4-(propanoylamino)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[4-methyl-5-[4-(propanoylamino)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-methyl-5-[4-(propanoylamino)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[4-methyl-5-[4-(1-oxopropylamino)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[4-methyl-5-[4-(propanoylamino)phenyl]-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-methyl-5-(4-propionamidophenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C14H16N4O3S MolecularWeight: 320.36684

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)NC1=CC=C(C=C1)C2=[N+](C(=NN2)SCC(=O)[O-])C

Isomeric SMILES

CCC(=O)NC1=CC=C(C=C1)C2=[N+](C(=NN2)SCC(=O)[O-])C

InChI

InChI=1S/C14H16N4O3S/c1-3-11(19)15-10-6-4-9(5-7-10)13-16-17-14(18(13)2)22-8-12(20)21/h4-7H,3,8H2,1-2H3,(H2,15,16,19,20,21)