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

Systemtic Name: 4-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[5-(4-tert-butylphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C26H25N3O2S MolecularWeight: 443.5606

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C26H25N3O2S/c1-26(2,3)21-15-13-19(14-16-21)23-27-28-25(29(23)22-7-5-4-6-8-22)32-17-18-9-11-20(12-10-18)24(30)31/h4-16H,17H2,1-3H3,(H,30,31)