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

Systemtic Name: 1-[[5-(phenylmethylsulfanyl)-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-benzylsulfanyl-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-(phenylmethylthio)-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[(5-benzylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methyl]azepan-2-one Traditional Name: 1-[[5-(benzylthio)-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C21H23N5OS MolecularWeight: 393.50522

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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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N5OS/c27-20-11-5-2-6-13-25(20)15-19-23-24-21(26(19)18-10-7-12-22-14-18)28-16-17-8-3-1-4-9-17/h1,3-4,7-10,12,14H,2,5-6,11,13,15-16H2