4-butyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide

Systemtic Name: 4-butyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide Openeye Name: 4-butyl-N-[1-[4-(4-nitrophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide CAS Name: 4-butyl-N-[1-[5-[(2-methylphenyl)methylthio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide IUPAC Name: 4-butyl-N-[1-[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide Traditional Name: 4-butyl-N-[1-[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]ethyl]benzamide Formula: C29H31N5O3S MolecularWeight: 529.65314

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)NC(C)C2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])SCC4=CC=CC=C4C

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)NC(C)C2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])SCC4=CC=CC=C4C

InChI

InChI=1S/C29H31N5O3S/c1-4-5-9-22-11-13-23(14-12-22)28(35)30-21(3)27-31-32-29(38-19-24-10-7-6-8-20(24)2)33(27)25-15-17-26(18-16-25)34(36)37/h6-8,10-18,21H,4-5,9,19H2,1-3H3,(H,30,35)