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

Systemtic Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(4-propoxyphenyl)-1H-1,2,4-triazole Openeye Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(4-propoxyphenyl)-1H-1,2,4-triazole CAS Name: 3-[(4-butoxy-3-nitrophenyl)methylthio]-5-(4-propoxyphenyl)-1H-1,2,4-triazole IUPAC Name: 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(4-propoxyphenyl)-1H-1,2,4-triazole Traditional Name: 3-[(4-butoxy-3-nitro-benzyl)thio]-5-(4-propoxyphenyl)-1H-1,2,4-triazole Formula: C22H26N4O4S MolecularWeight: 442.53124

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H26N4O4S/c1-3-5-13-30-20-11-6-16(14-19(20)26(27)28)15-31-22-23-21(24-25-22)17-7-9-18(10-8-17)29-12-4-2/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,24,25)