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

Systemtic Name: [4-(4-bromanyl-2-pyridin-2-ylcarbonyl-phenyl)-1,2,4-triazol-3-yl]methyl 4-methylbenzenesulfonate Openeye Name: [4-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic 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 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-(4-bromo-2-picolinoyl-phenyl)-1,2,4-triazol-3-yl]methyl ester Formula: C22H17BrN4O4S MolecularWeight: 513.36378

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC2=NN=CN2C3=C(C=C(C=C3)Br)C(=O)C4=CC=CC=N4

Isomeric SMILES

CC1=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/C22H17BrN4O4S/c1-15-5-8-17(9-6-15)32(29,30)31-13-21-26-25-14-27(21)20-10-7-16(23)12-18(20)22(28)19-4-2-3-11-24-19/h2-12,14H,13H2,1H3