3-(azepan-1-ium-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine

Systemtic Name: 3-(azepan-1-ium-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine Openeye Name: 3-(azepan-1-ium-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine CAS Name: 3-(1-azepan-1-iumylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine IUPAC Name: 3-(azepan-1-ium-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine Traditional Name: 3-(azepan-1-ium-1-ylmethyl)-6-phenyl-[1,2,4]triazolo[3,4-a]phthalazine Formula: C22H24N5+ MolecularWeight: 358.45946

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC2=NN=C3N2N=C(C4=CC=CC=C43)C5=CC=CC=C5

Isomeric SMILES

C1CCC[NH+](CC1)CC2=NN=C3N2N=C(C4=CC=CC=C43)C5=CC=CC=C5

InChI

InChI=1S/C22H23N5/c1-2-9-15-26(14-8-1)16-20-23-24-22-19-13-7-6-12-18(19)21(25-27(20)22)17-10-4-3-5-11-17/h3-7,10-13H,1-2,8-9,14-16H2/p+1