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

Systemtic Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C21H23N3O3S MolecularWeight: 397.49062

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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-])C3=CC=C(C=C3)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=[N+](C(=NN2)SCC(=O)[O-])C3=CC=C(C=C3)OC

InChI

InChI=1S/C21H23N3O3S/c1-21(2,3)15-7-5-14(6-8-15)19-22-23-20(28-13-18(25)26)24(19)16-9-11-17(27-4)12-10-16/h5-12H,13H2,1-4H3,(H,25,26)