N-[[4-(4-nitrophenyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-pentyl-benzamide

Systemtic Name: N-[[4-(4-nitrophenyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]-4-pentyl-benzamide Openeye Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-pentyl-benzamide CAS Name: N-[[4-(4-nitrophenyl)-5-(phenylmethylthio)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide IUPAC Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-pentylbenzamide Traditional Name: 4-amyl-N-[[5-(benzylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]benzamide Formula: C28H29N5O3S MolecularWeight: 515.62656

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC1=CC=C(C=C1)C(=O)NCC2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])SCC4=CC=CC=C4

Isomeric SMILES

CCCCCC1=CC=C(C=C1)C(=O)NCC2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])SCC4=CC=CC=C4

InChI

InChI=1S/C28H29N5O3S/c1-2-3-5-8-21-11-13-23(14-12-21)27(34)29-19-26-30-31-28(37-20-22-9-6-4-7-10-22)32(26)24-15-17-25(18-16-24)33(35)36/h4,6-7,9-18H,2-3,5,8,19-20H2,1H3,(H,29,34)