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

Systemtic Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] pyridine-3-carboxylate Openeye Name: [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)vinyl]phenyl] pyridine-3-carboxylate CAS Name: 3-pyridinecarboxylic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]phenyl] 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]phenyl] pyridine-3-carboxylate Traditional Name: nicotinic acid [4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)vinyl]phenyl] ester Formula: C22H19N5O2 MolecularWeight: 385.41856

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NN=C(N2CC1)C(=CC3=CC=C(C=C3)OC(=O)C4=CN=CC=C4)C#N

Isomeric SMILES

C1CCC2=NN=C(N2CC1)/C(=C/C3=CC=C(C=C3)OC(=O)C4=CN=CC=C4)/C#N

InChI

InChI=1S/C22H19N5O2/c23-14-18(21-26-25-20-6-2-1-3-12-27(20)21)13-16-7-9-19(10-8-16)29-22(28)17-5-4-11-24-15-17/h4-5,7-11,13,15H,1-3,6,12H2/b18-13+