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

Systemtic Name: 1-butyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea Openeye Name: 1-butyl-3-[[4-(4-nitrophenyl)-5-(o-tolylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]urea CAS Name: 1-butyl-3-[[5-[(2-methylphenyl)methylthio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea IUPAC Name: 1-butyl-3-[[5-[(2-methylphenyl)methylsulfanyl]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea Traditional Name: 1-butyl-3-[[5-[(2-methylbenzyl)thio]-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]urea Formula: C22H26N6O3S MolecularWeight: 454.54524

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)NCC1=NN=C(N1C2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3C

Isomeric SMILES

CCCCNC(=O)NCC1=NN=C(N1C2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3C

InChI

InChI=1S/C22H26N6O3S/c1-3-4-13-23-21(29)24-14-20-25-26-22(32-15-17-8-6-5-7-16(17)2)27(20)18-9-11-19(12-10-18)28(30)31/h5-12H,3-4,13-15H2,1-2H3,(H2,23,24,29)