2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetic acid IUPAC Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[5-(4-tert-butylphenyl)-4-phenyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetic acid Formula: C20H22N3O2S+ MolecularWeight: 368.47258

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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=CC=C3

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O2S/c1-20(2,3)15-11-9-14(10-12-15)18-21-22-19(26-13-17(24)25)23(18)16-7-5-4-6-8-16/h4-12H,13H2,1-3H3,(H,24,25)/p+1