2-[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-bromophenyl)butanamide

Systemtic Name: 2-[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-N-(4-bromophenyl)butanamide Openeye Name: 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-bromophenyl)butanamide CAS Name: 2-[3-amino-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-N-(4-bromophenyl)butanamide IUPAC Name: 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(4-bromophenyl)butanamide Traditional Name: 2-[3-amino-5-(benzylthio)-1,2,4-triazol-4-yl]-N-(4-bromophenyl)butyramide Formula: C19H20BrN5OS MolecularWeight: 446.364

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=C(C=C1)Br)N2C(=NN=C2SCC3=CC=CC=C3)N

Isomeric SMILES

CCC(C(=O)NC1=CC=C(C=C1)Br)N2C(=NN=C2SCC3=CC=CC=C3)N

InChI

InChI=1S/C19H20BrN5OS/c1-2-16(17(26)22-15-10-8-14(20)9-11-15)25-18(21)23-24-19(25)27-12-13-6-4-3-5-7-13/h3-11,16H,2,12H2,1H3,(H2,21,23)(H,22,26)