3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1H-1,2,4-triazole

Systemtic Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1H-1,2,4-triazole Openeye Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1H-1,2,4-triazole CAS Name: 3-[(4-butoxy-3-nitrophenyl)methylthio]-5-(4-ethoxyphenyl)-1H-1,2,4-triazole IUPAC Name: 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(4-ethoxyphenyl)-1H-1,2,4-triazole Traditional Name: 3-[(4-butoxy-3-nitro-benzyl)thio]-5-p-phenetyl-1H-1,2,4-triazole Formula: C21H24N4O4S MolecularWeight: 428.50466

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=C(C=C(C=C1)CSC2=NNC(=N2)C3=CC=C(C=C3)OCC)[N+](=O)[O-]

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)CSC2=NNC(=N2)C3=CC=C(C=C3)OCC)[N+](=O)[O-]

InChI

InChI=1S/C21H24N4O4S/c1-3-5-12-29-19-11-6-15(13-18(19)25(26)27)14-30-21-22-20(23-24-21)16-7-9-17(10-8-16)28-4-2/h6-11,13H,3-5,12,14H2,1-2H3,(H,22,23,24)