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

Systemtic Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-allyl-5-(4-tert-butylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-allyl-5-(4-tert-butylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C17H21N3O2S MolecularWeight: 331.43254

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H21N3O2S/c1-5-10-20-15(18-19-16(20)23-11-14(21)22)12-6-8-13(9-7-12)17(2,3)4/h5-9H,1,10-11H2,2-4H3,(H,21,22)