1-[[5-[(2-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidin-1-ium

Systemtic Name: 1-[[5-[(2-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidin-1-ium Openeye Name: 1-[[5-[(2-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidin-1-ium CAS Name: 1-[[5-[(2-bromophenyl)methylthio]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidin-1-ium IUPAC Name: 1-[[5-[(2-bromophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidin-1-ium Traditional Name: 1-[[5-[(2-bromobenzyl)thio]-4-phenyl-1,2,4-triazol-3-yl]methyl]piperidin-1-ium Formula: C21H24BrN4S+ MolecularWeight: 444.41106

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=CC=C4Br

Isomeric SMILES

C1CC[NH+](CC1)CC2=NN=C(N2C3=CC=CC=C3)SCC4=CC=CC=C4Br

InChI

InChI=1S/C21H23BrN4S/c22-19-12-6-5-9-17(19)16-27-21-24-23-20(15-25-13-7-2-8-14-25)26(21)18-10-3-1-4-11-18/h1,3-6,9-12H,2,7-8,13-16H2/p+1