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

Systemtic Name: 2-[4-[[5-azanyl-3-butyl-1-(1-oxidanylidene-1-phenyl-propan-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-2-phenyl-ethyl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile CAS Name: 2-[4-[[5-amino-3-butyl-1-(1-oxo-1-phenylpropan-2-yl)-1,2,4-triazol-4-ium-4-yl]methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[[5-amino-3-butyl-1-(1-oxo-1-phenylpropan-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-2-phenyl-ethyl)-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(C)C(=O)C4=CC=CC=C4

Isomeric SMILES

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

InChI

InChI=1S/C29H29N5O/c1-3-4-14-27-32-34(21(2)28(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/h5-13,15-18,21,31H,3-4,14,20H2,1-2H3/p+1