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

Systemtic Name: 4-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(4-bromophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-(4-bromophenyl)-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid Formula: C21H15BrN4O2S MolecularWeight: 467.3384

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)C(=O)O

Isomeric SMILES

C1=CC(=CC=C1CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)C(=O)O

InChI

InChI=1S/C21H15BrN4O2S/c22-17-5-7-18(8-6-17)26-19(15-9-11-23-12-10-15)24-25-21(26)29-13-14-1-3-16(4-2-14)20(27)28/h1-12H,13H2,(H,27,28)