[4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 2-chloranylbenzoate

Systemtic Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 2-chloranylbenzoate Openeye Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)vinyl]-2-naphthyl] 2-chlorobenzoate CAS Name: 2-chlorobenzoic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]-2-naphthalenyl] ester IUPAC Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]naphthalen-2-yl] 2-chlorobenzoate Traditional Name: 2-chlorobenzoic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)vinyl]-2-naphthyl] ester Formula: C27H21ClN4O2 MolecularWeight: 468.93424

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NN=C(N2CC1)C(=CC3=CC(=CC4=CC=CC=C43)OC(=O)C5=CC=CC=C5Cl)C#N

Isomeric SMILES

C1CCC2=NN=C(N2CC1)/C(=C/C3=CC(=CC4=CC=CC=C43)OC(=O)C5=CC=CC=C5Cl)/C#N

InChI

InChI=1S/C27H21ClN4O2/c28-24-11-6-5-10-23(24)27(33)34-21-15-18-8-3-4-9-22(18)19(16-21)14-20(17-29)26-31-30-25-12-2-1-7-13-32(25)26/h3-6,8-11,14-16H,1-2,7,12-13H2/b20-14+