1-(4-cyclohexylcarbonyl-3-methyl-piperazin-1-yl)-4-[[4-phenyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one

Systemtic Name: 1-(4-cyclohexylcarbonyl-3-methyl-piperazin-1-yl)-4-[[4-phenyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]butan-1-one Openeye Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methyl-piperazin-1-yl]butan-1-one CAS Name: 1-[4-[cyclohexyl(oxo)methyl]-3-methyl-1-piperazinyl]-4-[[4-phenyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-butanone IUPAC Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(cyclohexanecarbonyl)-3-methylpiperazin-1-yl]butan-1-one Traditional Name: 4-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-[4-(cyclohexanecarbonyl)-3-methyl-piperazino]butan-1-one Formula: C31H39N5O2S MolecularWeight: 545.73866

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C2CCCCC2)C(=O)CCCSC3=NN=C(N3C4=CC=CC=C4)CC5=CC=CC=C5

Isomeric SMILES

CC1CN(CCN1C(=O)C2CCCCC2)C(=O)CCCSC3=NN=C(N3C4=CC=CC=C4)CC5=CC=CC=C5

InChI

InChI=1S/C31H39N5O2S/c1-24-23-34(19-20-35(24)30(38)26-14-7-3-8-15-26)29(37)18-11-21-39-31-33-32-28(22-25-12-5-2-6-13-25)36(31)27-16-9-4-10-17-27/h2,4-6,9-10,12-13,16-17,24,26H,3,7-8,11,14-15,18-23H2,1H3