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

Systemtic Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[5-(4-tert-butylphenyl)-4-(p-tolyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-(4-methylphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[5-(4-tert-butylphenyl)-4-(p-tolyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C21H23N3O2S MolecularWeight: 381.49122

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)[N+]2=C(NN=C2SCC(=O)[O-])C3=CC=C(C=C3)C(C)(C)C

Isomeric SMILES

CC1=CC=C(C=C1)[N+]2=C(NN=C2SCC(=O)[O-])C3=CC=C(C=C3)C(C)(C)C

InChI

InChI=1S/C21H23N3O2S/c1-14-5-11-17(12-6-14)24-19(22-23-20(24)27-13-18(25)26)15-7-9-16(10-8-15)21(2,3)4/h5-12H,13H2,1-4H3,(H,25,26)