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

Systemtic Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole Openeye Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(2-isopropoxyphenyl)-1H-1,2,4-triazole CAS Name: 3-[(4-butoxy-3-nitrophenyl)methylthio]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole IUPAC Name: 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-propan-2-yloxyphenyl)-1H-1,2,4-triazole Traditional Name: 3-[(4-butoxy-3-nitro-benzyl)thio]-5-(2-isopropoxyphenyl)-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=CC=C3OC(C)C)[N+](=O)[O-]

Isomeric SMILES

CCCCOC1=C(C=C(C=C1)CSC2=NNC(=N2)C3=CC=CC=C3OC(C)C)[N+](=O)[O-]

InChI

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