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

Systemtic Name: 4-[[4-phenyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-phenyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoic acid Traditional Name: 4-[[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)thio]methyl]benzoic acid Formula: C23H19N3O2S MolecularWeight: 401.48086

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C23H19N3O2S/c27-22(28)19-13-11-18(12-14-19)16-29-23-25-24-21(15-17-7-3-1-4-8-17)26(23)20-9-5-2-6-10-20/h1-14H,15-16H2,(H,27,28)