[4-(4-bromanyl-2-pyridin-2-ylcarbonyl-phenyl)-1,2,4-triazol-3-yl]methyl benzenesulfonate

Systemtic Name: [4-(4-bromanyl-2-pyridin-2-ylcarbonyl-phenyl)-1,2,4-triazol-3-yl]methyl benzenesulfonate Openeye Name: [4-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl benzenesulfonate CAS Name: benzenesulfonic acid [4-[4-bromo-2-[oxo(2-pyridinyl)methyl]phenyl]-1,2,4-triazol-3-yl]methyl ester IUPAC Name: [4-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl benzenesulfonate Traditional Name: benzenesulfonic acid [4-(4-bromo-2-picolinoyl-phenyl)-1,2,4-triazol-3-yl]methyl ester Formula: C21H15BrN4O4S MolecularWeight: 499.3372

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)S(=O)(=O)OCC2=NN=CN2C3=C(C=C(C=C3)Br)C(=O)C4=CC=CC=N4

Isomeric SMILES

C1=CC=C(C=C1)S(=O)(=O)OCC2=NN=CN2C3=C(C=C(C=C3)Br)C(=O)C4=CC=CC=N4

InChI

InChI=1S/C21H15BrN4O4S/c22-15-9-10-19(17(12-15)21(27)18-8-4-5-11-23-18)26-14-24-25-20(26)13-30-31(28,29)16-6-2-1-3-7-16/h1-12,14H,13H2