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

Systemtic Name: 1-[4-(4-hexylphenyl)carbonyl-3-methyl-piperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one Openeye Name: 1-[4-(4-hexylbenzoyl)-3-methyl-piperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one CAS Name: 1-[4-[(4-hexylphenyl)-oxomethyl]-3-methyl-1-piperazinyl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-butanone IUPAC Name: 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one Traditional Name: 1-[4-(4-hexylbenzoyl)-3-methyl-piperazino]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]butan-1-one Formula: C31H41N5O2S MolecularWeight: 547.75454

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCSC3=NN=C(N3C4=CC=CC=C4)C

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCSC3=NN=C(N3C4=CC=CC=C4)C

InChI

InChI=1S/C31H41N5O2S/c1-4-5-6-8-12-26-16-18-27(19-17-26)30(38)35-21-20-34(23-24(35)2)29(37)15-11-22-39-31-33-32-25(3)36(31)28-13-9-7-10-14-28/h7,9-10,13-14,16-19,24H,4-6,8,11-12,15,20-23H2,1-3H3