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

Systemtic Name: 2-[4-[[5-azanyl-3-butyl-1-(3-oxidanylidenebutan-2-yl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[[5-amino-3-butyl-1-(1-methyl-2-oxo-propyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile CAS Name: 2-[4-[[5-amino-3-butyl-1-(3-oxobutan-2-yl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[[5-amino-3-butyl-1-(3-oxobutan-2-yl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile Traditional Name: 2-[4-[[5-amino-3-butyl-1-(2-keto-1-methyl-propyl)-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)C(C)C(=O)C

Isomeric SMILES

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

InChI

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