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

Systemtic Name: 4-butyl-N-[[4-(4-nitrophenyl)-5-(phenylmethylsulfanyl)-1,2,4-triazol-3-yl]methyl]benzamide Openeye Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-butyl-benzamide CAS Name: 4-butyl-N-[[4-(4-nitrophenyl)-5-(phenylmethylthio)-1,2,4-triazol-3-yl]methyl]benzamide IUPAC Name: N-[[5-benzylsulfanyl-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-butylbenzamide Traditional Name: N-[[5-(benzylthio)-4-(4-nitrophenyl)-1,2,4-triazol-3-yl]methyl]-4-butyl-benzamide Formula: C27H27N5O3S MolecularWeight: 501.59998

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=CC=C(C=C1)C(=O)NCC2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])SCC4=CC=CC=C4

Isomeric SMILES

CCCCC1=CC=C(C=C1)C(=O)NCC2=NN=C(N2C3=CC=C(C=C3)[N+](=O)[O-])SCC4=CC=CC=C4

InChI

InChI=1S/C27H27N5O3S/c1-2-3-7-20-10-12-22(13-11-20)26(33)28-18-25-29-30-27(36-19-21-8-5-4-6-9-21)31(25)23-14-16-24(17-15-23)32(34)35/h4-6,8-17H,2-3,7,18-19H2,1H3,(H,28,33)