3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Systemtic Name: 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[5-(4-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C21H22N4O2S MolecularWeight: 394.48998

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC4CCCCNC4=O

Isomeric SMILES

COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SC4CCCCNC4=O

InChI

InChI=1S/C21H22N4O2S/c1-27-17-12-10-15(11-13-17)19-23-24-21(25(19)16-7-3-2-4-8-16)28-18-9-5-6-14-22-20(18)26/h2-4,7-8,10-13,18H,5-6,9,14H2,1H3,(H,22,26)