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

Systemtic Name: 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Openeye Name: 4-[[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid CAS Name: 4-[[[4-(4-bromophenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoic acid IUPAC Name: 4-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanylmethyl]benzoic acid Traditional Name: 4-[[[4-(4-bromophenyl)-5-(3-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(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCC4=CC=C(C=C4)C(=O)O

Isomeric SMILES

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

InChI

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