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

Systemtic Name: N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide Openeye Name: N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide CAS Name: N-[[4-butyl-5-[(4-nitrophenyl)methylthio]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide IUPAC Name: N-[[4-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide Traditional Name: N-[[4-butyl-5-[(4-nitrobenzyl)thio]-1,2,4-triazol-3-yl]methyl]-4-methoxy-benzamide Formula: C22H25N5O4S MolecularWeight: 455.53

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])CNC(=O)C3=CC=C(C=C3)OC

Isomeric SMILES

CCCCN1C(=NN=C1SCC2=CC=C(C=C2)[N+](=O)[O-])CNC(=O)C3=CC=C(C=C3)OC

InChI

InChI=1S/C22H25N5O4S/c1-3-4-13-26-20(14-23-21(28)17-7-11-19(31-2)12-8-17)24-25-22(26)32-15-16-5-9-18(10-6-16)27(29)30/h5-12H,3-4,13-15H2,1-2H3,(H,23,28)