3-butyl-5-[(2-methylphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole

Systemtic Name: 3-butyl-5-[(2-methylphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole Openeye Name: 3-butyl-4-[(4-nitrophenyl)methyl]-5-(o-tolylmethylsulfanyl)-1,2,4-triazole CAS Name: 3-butyl-5-[(2-methylphenyl)methylthio]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole IUPAC Name: 3-butyl-5-[(2-methylphenyl)methylsulfanyl]-4-[(4-nitrophenyl)methyl]-1,2,4-triazole Traditional Name: 3-butyl-5-[(2-methylbenzyl)thio]-4-(4-nitrobenzyl)-1,2,4-triazole Formula: C21H24N4O2S MolecularWeight: 396.50586

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3C

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3C

InChI

InChI=1S/C21H24N4O2S/c1-3-4-9-20-22-23-21(28-15-18-8-6-5-7-16(18)2)24(20)14-17-10-12-19(13-11-17)25(26)27/h5-8,10-13H,3-4,9,14-15H2,1-2H3