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

Systemtic Name: 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(4-pentylphenyl)carbonyl-piperazin-1-yl]butan-1-one Openeye Name: 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one CAS Name: 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-1-[3-methyl-4-[oxo-(4-pentylphenyl)methyl]-1-piperazinyl]-1-butanone IUPAC Name: 4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-[3-methyl-4-(4-pentylbenzoyl)piperazin-1-yl]butan-1-one Traditional Name: 1-[4-(4-amylbenzoyl)-3-methyl-piperazino]-4-[(4-ethyl-5-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:

CCCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCSC3=NN=C(N3CC)C4=CC=CC=C4

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCSC3=NN=C(N3CC)C4=CC=CC=C4

InChI

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