1,5-dimethyl-2-phenyl-4-[[5-(phenylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrazol-3-one hydrobromide

Systemtic Name: 1,5-dimethyl-2-phenyl-4-[[5-(phenylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]pyrazol-3-one hydrobromide Openeye Name: 4-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,5-dimethyl-2-phenyl-pyrazol-3-one hydrobromide CAS Name: 1,5-dimethyl-2-phenyl-4-[[5-(phenylmethyl)-1H-1,2,4-triazol-3-yl]thio]-3-pyrazolone hydrobromide IUPAC Name: 4-[(5-benzyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1,5-dimethyl-2-phenylpyrazol-3-one hydrobromide Traditional Name: 4-[(5-benzyl-1H-1,2,4-triazol-3-yl)thio]-1,5-dimethyl-2-phenyl-3-pyrazolin-3-one hydrobromide Formula: C20H20BrN5OS MolecularWeight: 458.3747

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)SC3=NNC(=N3)CC4=CC=CC=C4.Br

Isomeric SMILES

CC1=C(C(=O)N(N1C)C2=CC=CC=C2)SC3=NNC(=N3)CC4=CC=CC=C4.Br

InChI

InChI=1S/C20H19N5OS.BrH/c1-14-18(19(26)25(24(14)2)16-11-7-4-8-12-16)27-20-21-17(22-23-20)13-15-9-5-3-6-10-15;/h3-12H,13H2,1-2H3,(H,21,22,23);1H