2-[[5-[(2-carboxyphenyl)-phenyl-methyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid

Systemtic Name: 2-[[5-[(2-carboxyphenyl)-phenyl-methyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid Openeye Name: 2-[[5-[(2-carboxyphenyl)-phenyl-methyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid CAS Name: 2-[[5-[[(2-carboxyphenyl)-phenylmethyl]thio]-3-phenyl-1,2,4-triazol-1-yl]-phenylmethyl]benzoic acid IUPAC Name: 2-[[5-[(2-carboxyphenyl)-phenylmethyl]sulfanyl-3-phenyl-1,2,4-triazol-1-yl]-phenylmethyl]benzoic acid Traditional Name: 2-[[5-[[(2-carboxyphenyl)-phenyl-methyl]thio]-3-phenyl-1,2,4-triazol-1-yl]-phenyl-methyl]benzoic acid Formula: C36H27N3O4S MolecularWeight: 597.68228

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2=NN(C(=N2)SC(C3=CC=CC=C3)C4=CC=CC=C4C(=O)O)C(C5=CC=CC=C5)C6=CC=CC=C6C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)C2=NN(C(=N2)SC(C3=CC=CC=C3)C4=CC=CC=C4C(=O)O)C(C5=CC=CC=C5)C6=CC=CC=C6C(=O)O

InChI

InChI=1S/C36H27N3O4S/c40-34(41)29-22-12-10-20-27(29)31(24-14-4-1-5-15-24)39-36(37-33(38-39)26-18-8-3-9-19-26)44-32(25-16-6-2-7-17-25)28-21-11-13-23-30(28)35(42)43/h1-23,31-32H,(H,40,41)(H,42,43)