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

Systemtic Name: 1-[4-(4-butylphenyl)carbonyl-3-methyl-piperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one Openeye Name: 1-[4-(4-butylbenzoyl)-3-methyl-piperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one CAS Name: 1-[4-[(4-butylphenyl)-oxomethyl]-3-methyl-1-piperazinyl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]-1-butanone IUPAC Name: 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one Traditional Name: 1-[4-(4-butylbenzoyl)-3-methyl-piperazino]-4-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)thio]butan-1-one Formula: C30H39N5O2S MolecularWeight: 533.72796

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCSC3=NN=C(N3CC)C4=CC=CC=C4

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCSC3=NN=C(N3CC)C4=CC=CC=C4

InChI

InChI=1S/C30H39N5O2S/c1-4-6-11-24-15-17-26(18-16-24)29(37)35-20-19-33(22-23(35)3)27(36)14-10-21-38-30-32-31-28(34(30)5-2)25-12-8-7-9-13-25/h7-9,12-13,15-18,23H,4-6,10-11,14,19-22H2,1-3H3