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

Systemtic Name: 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[(2-chlorophenyl)methylthio]-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-[(2-chlorophenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[(2-chlorobenzyl)thio]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C21H22ClN5OS MolecularWeight: 427.95028

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC4=CC=CC=C4Cl

Isomeric SMILES

C1CCC(=O)N(CC1)CC2=NN=C(N2C3=CN=CC=C3)SCC4=CC=CC=C4Cl

InChI

InChI=1S/C21H22ClN5OS/c22-18-9-4-3-7-16(18)15-29-21-25-24-19(27(21)17-8-6-11-23-13-17)14-26-12-5-1-2-10-20(26)28/h3-4,6-9,11,13H,1-2,5,10,12,14-15H2