(2S)-2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoate

Systemtic Name: (2S)-2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoate Openeye Name: (2S)-2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoate CAS Name: (2S)-2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]hexanoate IUPAC Name: (2S)-2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]hexanoate Traditional Name: (2S)-2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]hexanoate Formula: C20H19BrN3O2S- MolecularWeight: 445.35276

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(=O)[O-])SC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)Br

Isomeric SMILES

CCCC[C@@H](C(=O)[O-])SC1=NN=C(N1C2=CC=CC=C2)C3=CC=C(C=C3)Br

InChI

InChI=1S/C20H20BrN3O2S/c1-2-3-9-17(19(25)26)27-20-23-22-18(14-10-12-15(21)13-11-14)24(20)16-7-5-4-6-8-16/h4-8,10-13,17H,2-3,9H2,1H3,(H,25,26)/p-1/t17-/m0/s1