4-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid

Systemtic Name: 4-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-[(4-tert-butylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C27H27N3O3S MolecularWeight: 473.58658

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)OCC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C27H27N3O3S/c1-27(2,3)21-13-15-23(16-14-21)33-17-24-28-29-26(30(24)22-7-5-4-6-8-22)34-18-19-9-11-20(12-10-19)25(31)32/h4-16H,17-18H2,1-3H3,(H,31,32)