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

Systemtic Name: 3-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-cyclohexyl-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C22H30N4O3S MolecularWeight: 430.5636

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NN=C(N2C3CCCCC3)SC4CCCCNC4=O)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NN=C(N2C3CCCCC3)SC4CCCCNC4=O)OC

InChI

InChI=1S/C22H30N4O3S/c1-28-17-12-11-15(14-18(17)29-2)20-24-25-22(26(20)16-8-4-3-5-9-16)30-19-10-6-7-13-23-21(19)27/h11-12,14,16,19H,3-10,13H2,1-2H3,(H,23,27)