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

Systemtic Name: [4-(4-bromanyl-2-pyridin-2-ylcarbonyl-phenyl)-1,2,4-triazol-3-yl]methyl hydrogen sulfate Openeye Name: [4-[4-bromo-2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazol-3-yl]methyl hydrogen sulfate CAS Name: sulfuric 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 hydrogen sulfate Traditional Name: sulfuric acid [4-(4-bromo-2-picolinoyl-phenyl)-1,2,4-triazol-3-yl]methyl ester Formula: C15H11BrN4O5S MolecularWeight: 439.24064

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C(=O)C2=C(C=CC(=C2)Br)N3C=NN=C3COS(=O)(=O)O

Isomeric SMILES

C1=CC=NC(=C1)C(=O)C2=C(C=CC(=C2)Br)N3C=NN=C3COS(=O)(=O)O

InChI

InChI=1S/C15H11BrN4O5S/c16-10-4-5-13(11(7-10)15(21)12-3-1-2-6-17-12)20-9-18-19-14(20)8-25-26(22,23)24/h1-7,9H,8H2,(H,22,23,24)