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

Systemtic Name: 1-[4-(4-hexylphenyl)carbonyl-3-methyl-piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one Openeye Name: 1-[4-(4-hexylbenzoyl)-3-methyl-piperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one CAS Name: 1-[4-[(4-hexylphenyl)-oxomethyl]-3-methyl-1-piperazinyl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-pentanone IUPAC Name: 1-[4-(4-hexylbenzoyl)-3-methylpiperazin-1-yl]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]pentan-1-one Traditional Name: 1-[4-(4-hexylbenzoyl)-3-methyl-piperazino]-5-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]pentan-1-one Formula: C32H43N5O2S MolecularWeight: 561.78112

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCCSC3=NN=C(N3C4=CC=CC=C4)C

Isomeric SMILES

CCCCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCCSC3=NN=C(N3C4=CC=CC=C4)C

InChI

InChI=1S/C32H43N5O2S/c1-4-5-6-8-13-27-17-19-28(20-18-27)31(39)36-22-21-35(24-25(36)2)30(38)16-11-12-23-40-32-34-33-26(3)37(32)29-14-9-7-10-15-29/h7,9-10,14-15,17-20,25H,4-6,8,11-13,16,21-24H2,1-3H3