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

Systemtic Name: 2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-allyl-5-(3-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[5-(3-chlorophenyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-allyl-5-(3-chlorophenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C13H12ClN3O2S MolecularWeight: 309.77128

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H12ClN3O2S/c1-2-6-17-12(9-4-3-5-10(14)7-9)15-16-13(17)20-8-11(18)19/h2-5,7H,1,6,8H2,(H,18,19)