3-[[3-(5-bromanylpyridin-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid

Systemtic Name: 3-[[3-(5-bromanylpyridin-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Openeye Name: 3-[[3-(5-bromo-3-pyridyl)-5-thioxo-1H-1,2,4-triazol-4-yl]methyl]benzoic acid CAS Name: 3-[[3-(5-bromo-3-pyridinyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid IUPAC Name: 3-[[3-(5-bromopyridin-3-yl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Traditional Name: 3-[[3-(5-bromo-3-pyridyl)-5-thioxo-1H-1,2,4-triazol-4-yl]methyl]benzoic acid Formula: C15H11BrN4O2S MolecularWeight: 391.24244

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC(=C1)CN2C(=NNC2=S)C3=CC(=CN=C3)Br)C(=O)O

Isomeric SMILES

C1=CC(=CC(=C1)CN2C(=NNC2=S)C3=CC(=CN=C3)Br)C(=O)O

InChI

InChI=1S/C15H11BrN4O2S/c16-12-5-11(6-17-7-12)13-18-19-15(23)20(13)8-9-2-1-3-10(4-9)14(21)22/h1-7H,8H2,(H,19,23)(H,21,22)