N-[[5-butylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenyl-ethanamide

Systemtic Name: N-[[5-butylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenyl-ethanamide Openeye Name: N-[[5-butylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenyl-acetamide CAS Name: N-[[5-(butylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide IUPAC Name: N-[[5-butylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenylacetamide Traditional Name: N-[[5-(butylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-2-phenyl-acetamide Formula: C21H23N5O3S MolecularWeight: 425.50402

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Descriptors Computed from Structure

Canonical SMILES:

CCCCSC1=NN=C(N1C2=CC=C(C=C2)[N+](=O)[O-])CNC(=O)CC3=CC=CC=C3

Isomeric SMILES

CCCCSC1=NN=C(N1C2=CC=C(C=C2)[N+](=O)[O-])CNC(=O)CC3=CC=CC=C3

InChI

InChI=1S/C21H23N5O3S/c1-2-3-13-30-21-24-23-19(15-22-20(27)14-16-7-5-4-6-8-16)25(21)17-9-11-18(12-10-17)26(28)29/h4-12H,2-3,13-15H2,1H3,(H,22,27)