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

Systemtic Name: 4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]benzoic acid Openeye Name: 4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)vinyl]benzoic acid CAS Name: 4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]benzoic acid IUPAC Name: 4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethenyl]benzoic acid Traditional Name: 4-[(E)-2-cyano-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)vinyl]benzoic acid Formula: C17H16N4O2 MolecularWeight: 308.33454

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H16N4O2/c18-11-14(10-12-5-7-13(8-6-12)17(22)23)16-20-19-15-4-2-1-3-9-21(15)16/h5-8,10H,1-4,9H2,(H,22,23)/b14-10+