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

Systemtic Name: 2-[4-[[5-azanyl-3-butyl-1-(2-oxidanylidene-1-phenyl-propyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[[5-amino-3-butyl-1-(2-oxo-1-phenyl-propyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile CAS Name: 2-[4-[[5-amino-3-butyl-1-(2-oxo-1-phenylpropyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[[5-amino-3-butyl-1-(2-oxo-1-phenylpropyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile Traditional Name: 2-[4-[[5-amino-3-butyl-1-(2-keto-1-phenyl-propyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile Formula: C29H30N5O+ MolecularWeight: 464.5814

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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(C4=CC=CC=C4)C(=O)C

Isomeric SMILES

CCCCC1=NN(C(=[N+]1CC2=CC=C(C=C2)C3=CC=CC=C3C#N)N)C(C4=CC=CC=C4)C(=O)C

InChI

InChI=1S/C29H29N5O/c1-3-4-14-27-32-34(28(21(2)35)24-10-6-5-7-11-24)29(31)33(27)20-22-15-17-23(18-16-22)26-13-9-8-12-25(26)19-30/h5-13,15-18,28,31H,3-4,14,20H2,1-2H3/p+1