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

Systemtic Name: 4-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[5-(4-tert-butylphenyl)-4-(4-methoxyphenyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]methyl]benzoate Formula: C27H27N3O3S MolecularWeight: 473.58658

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=[N+](C(=NN2)SCC3=CC=C(C=C3)C(=O)[O-])C4=CC=C(C=C4)OC

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=[N+](C(=NN2)SCC3=CC=C(C=C3)C(=O)[O-])C4=CC=C(C=C4)OC

InChI

InChI=1S/C27H27N3O3S/c1-27(2,3)21-11-9-19(10-12-21)24-28-29-26(30(24)22-13-15-23(33-4)16-14-22)34-17-18-5-7-20(8-6-18)25(31)32/h5-16H,17H2,1-4H3,(H,31,32)