2-[4-[[5-azanyl-3-butyl-1-(2-oxidanylidenebutyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzenecarbonitrile

Systemtic Name: 2-[4-[[5-azanyl-3-butyl-1-(2-oxidanylidenebutyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[[5-amino-3-butyl-1-(2-oxobutyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile CAS Name: 2-[4-[[5-amino-3-butyl-1-(2-oxobutyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[[5-amino-3-butyl-1-(2-oxobutyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile Traditional Name: 2-[4-[[5-amino-3-butyl-1-(2-ketobutyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile Formula: C24H28N5O+ MolecularWeight: 402.51202

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NN(C(=[N+]1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)N)CC(=O)CC

Isomeric SMILES

CCCCC1=NN(C(=[N+]1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)N)CC(=O)CC

InChI

InChI=1S/C24H27N5O/c1-3-5-10-23-27-29(17-21(30)4-2)24(26)28(23)16-18-11-13-19(14-12-18)22-9-7-6-8-20(22)15-25/h6-9,11-14,26H,3-5,10,16-17H2,1-2H3/p+1