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

Systemtic Name: 2-[4-[(5-azanyl-3-butyl-1-phenacyl-1,2,4-triazol-4-ium-4-yl)methyl]phenyl]benzenecarbonitrile Openeye Name: 2-[4-[(5-amino-3-butyl-1-phenacyl-1,2,4-triazol-4-ium-4-yl)methyl]phenyl]benzonitrile CAS Name: 2-[4-[(5-amino-3-butyl-1-phenacyl-1,2,4-triazol-4-ium-4-yl)methyl]phenyl]benzonitrile IUPAC Name: 2-[4-[(5-amino-3-butyl-1-phenacyl-1,2,4-triazol-4-ium-4-yl)methyl]phenyl]benzonitrile Traditional Name: 2-[4-[(5-amino-3-butyl-1-phenacyl-1,2,4-triazol-4-ium-4-yl)methyl]phenyl]benzonitrile Formula: C28H28N5O+ MolecularWeight: 450.55482

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H27N5O/c1-2-3-13-27-31-33(20-26(34)23-9-5-4-6-10-23)28(30)32(27)19-21-14-16-22(17-15-21)25-12-8-7-11-24(25)18-29/h4-12,14-17,30H,2-3,13,19-20H2,1H3/p+1