2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzenecarbonitrile

Systemtic Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzenecarbonitrile Openeye Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile CAS Name: 2-[[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzonitrile IUPAC Name: 2-[[5-butyl-4-[(4-nitrophenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzonitrile Traditional Name: 2-[[[5-butyl-4-(4-nitrobenzyl)-1,2,4-triazol-3-yl]thio]methyl]benzonitrile Formula: C21H21N5O2S MolecularWeight: 407.48874

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3C#N

Isomeric SMILES

CCCCC1=NN=C(N1CC2=CC=C(C=C2)[N+](=O)[O-])SCC3=CC=CC=C3C#N

InChI

InChI=1S/C21H21N5O2S/c1-2-3-8-20-23-24-21(29-15-18-7-5-4-6-17(18)13-22)25(20)14-16-9-11-19(12-10-16)26(27)28/h4-7,9-12H,2-3,8,14-15H2,1H3