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

Systemtic Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole Openeye Name: 3-[(4-butoxy-3-nitro-phenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole CAS Name: 3-[(4-butoxy-3-nitrophenyl)methylthio]-5-(2-methoxyphenyl)-1H-1,2,4-triazole IUPAC Name: 3-[(4-butoxy-3-nitrophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1H-1,2,4-triazole Traditional Name: 3-[(4-butoxy-3-nitro-benzyl)thio]-5-(2-methoxyphenyl)-1H-1,2,4-triazole Formula: C20H22N4O4S MolecularWeight: 414.47808

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N4O4S/c1-3-4-11-28-18-10-9-14(12-16(18)24(25)26)13-29-20-21-19(22-23-20)15-7-5-6-8-17(15)27-2/h5-10,12H,3-4,11,13H2,1-2H3,(H,21,22,23)