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

Systemtic Name: 1-[3-methyl-4-(4-methyl-3-nitro-phenyl)carbonyl-piperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one Openeye Name: 1-[3-methyl-4-(4-methyl-3-nitro-benzoyl)piperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one CAS Name: 1-[3-methyl-4-[(4-methyl-3-nitrophenyl)-oxomethyl]-1-piperazinyl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]-1-butanone IUPAC Name: 1-[3-methyl-4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-1-one Traditional Name: 1-[3-methyl-4-(4-methyl-3-nitro-benzoyl)piperazino]-4-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)thio]butan-1-one Formula: C26H30N6O4S MolecularWeight: 522.6192

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Descriptors Computed from Structure

Canonical SMILES:

CC1CN(CCN1C(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-])C(=O)CCCSC3=NN=C(N3C4=CC=CC=C4)C

Isomeric SMILES

CC1CN(CCN1C(=O)C2=CC(=C(C=C2)C)[N+](=O)[O-])C(=O)CCCSC3=NN=C(N3C4=CC=CC=C4)C

InChI

InChI=1S/C26H30N6O4S/c1-18-11-12-21(16-23(18)32(35)36)25(34)30-14-13-29(17-19(30)2)24(33)10-7-15-37-26-28-27-20(3)31(26)22-8-5-4-6-9-22/h4-6,8-9,11-12,16,19H,7,10,13-15,17H2,1-3H3