1-[4-(2,2-dimethylpropanoyl)-3-methyl-piperazin-1-yl]-5-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one

Systemtic Name: 1-[4-(2,2-dimethylpropanoyl)-3-methyl-piperazin-1-yl]-5-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]pentan-1-one Openeye Name: 5-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-dimethylpropanoyl)-3-methyl-piperazin-1-yl]pentan-1-one CAS Name: 1-[4-(2,2-dimethyl-1-oxopropyl)-3-methyl-1-piperazinyl]-5-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-pentanone IUPAC Name: 5-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(2,2-dimethylpropanoyl)-3-methylpiperazin-1-yl]pentan-1-one Traditional Name: 5-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]-1-(3-methyl-4-pivaloyl-piperazino)pentan-1-one Formula: C31H41N5O2S MolecularWeight: 547.75454

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C(C)(C)C)C(=O)CCCCSC2=NN=C(N2C3=CC=CC=C3C)CC4=CC=CC=C4

Isomeric SMILES

CC1CN(CCN1C(=O)C(C)(C)C)C(=O)CCCCSC2=NN=C(N2C3=CC=CC=C3C)CC4=CC=CC=C4

InChI

InChI=1S/C31H41N5O2S/c1-23-13-9-10-16-26(23)36-27(21-25-14-7-6-8-15-25)32-33-30(36)39-20-12-11-17-28(37)34-18-19-35(24(2)22-34)29(38)31(3,4)5/h6-10,13-16,24H,11-12,17-22H2,1-5H3