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

Systemtic Name: (3S)-3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: (3S)-3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: (3S)-3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: (3S)-3-[[5-(3-methoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: (3S)-3-[[5-(3-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=CC(=C1)C2=NN=C(N2C3=CC=CC=C3)SC4CCCCNC4=O

Isomeric SMILES

COC1=CC=CC(=C1)C2=NN=C(N2C3=CC=CC=C3)S[C@H]4CCCCNC4=O

InChI

InChI=1S/C21H22N4O2S/c1-27-17-11-7-8-15(14-17)19-23-24-21(25(19)16-9-3-2-4-10-16)28-18-12-5-6-13-22-20(18)26/h2-4,7-11,14,18H,5-6,12-13H2,1H3,(H,22,26)/t18-/m0/s1