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

Systemtic Name: 1-[[5-[(2-methoxy-5-methyl-phenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Openeye Name: 1-[[5-[(2-methoxy-5-methyl-phenyl)methylsulfanyl]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one CAS Name: 1-[[5-[(2-methoxy-5-methylphenyl)methylthio]-4-(3-pyridinyl)-1,2,4-triazol-3-yl]methyl]-2-azepanone IUPAC Name: 1-[[5-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-pyridin-3-yl-1,2,4-triazol-3-yl]methyl]azepan-2-one Traditional Name: 1-[[5-[(2-methoxy-5-methyl-benzyl)thio]-4-(3-pyridyl)-1,2,4-triazol-3-yl]methyl]azepan-2-one Formula: C23H27N5O2S MolecularWeight: 437.55778

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)OC)CSC2=NN=C(N2C3=CN=CC=C3)CN4CCCCCC4=O

Isomeric SMILES

CC1=CC(=C(C=C1)OC)CSC2=NN=C(N2C3=CN=CC=C3)CN4CCCCCC4=O

InChI

InChI=1S/C23H27N5O2S/c1-17-9-10-20(30-2)18(13-17)16-31-23-26-25-21(28(23)19-7-6-11-24-14-19)15-27-12-5-3-4-8-22(27)29/h6-7,9-11,13-14H,3-5,8,12,15-16H2,1-2H3