1-[[5-[(3-bromophenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one

Systemtic Name: 1-[[5-[(3-bromophenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-[(3-bromophenyl)methylsulfanyl]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[(3-bromophenyl)methylthio]-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-[(3-bromophenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[(3-bromobenzyl)thio]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C21H22BrN5OS MolecularWeight: 472.40128

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC4=CC(=CC=C4)Br

Isomeric SMILES

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC4=CC(=CC=C4)Br

InChI

InChI=1S/C21H22BrN5OS/c22-17-7-4-6-16(12-17)15-29-21-25-24-19(27(21)18-8-5-10-23-13-18)14-26-11-3-1-2-9-20(26)28/h4-8,10,12-13H,1-3,9,11,14-15H2