1-[4-(4-butylphenyl)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-butylphenyl)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-butylbenzoyl)-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-butylphenyl)-oxomethyl]-3-methyl-1-piperazinyl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-butanone IUPAC Name: 1-[4-(4-butylbenzoyl)-3-methylpiperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one Traditional Name: 1-[4-(4-butylbenzoyl)-3-methyl-piperazino]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]butan-1-one Formula: C29H37N5O2S MolecularWeight: 519.70138

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCSC3=NN=C(N3C4=CC=CC=C4)C

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)N2CCN(CC2C)C(=O)CCCSC3=NN=C(N3C4=CC=CC=C4)C

InChI

InChI=1S/C29H37N5O2S/c1-4-5-10-24-14-16-25(17-15-24)28(36)33-19-18-32(21-22(33)2)27(35)13-9-20-37-29-31-30-23(3)34(29)26-11-7-6-8-12-26/h6-8,11-12,14-17,22H,4-5,9-10,13,18-21H2,1-3H3