[(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate

Systemtic Name: [(2S)-1-(azepan-1-yl)-1-oxidanylidene-propan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate Openeye Name: [(1S)-2-(azepan-1-yl)-1-methyl-2-oxo-ethyl] 4-(1,2,4-triazol-1-yl)benzoate CAS Name: 4-(1,2,4-triazol-1-yl)benzoic acid [(2S)-1-(1-azepanyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(1,2,4-triazol-1-yl)benzoate Traditional Name: 4-(1,2,4-triazol-1-yl)benzoic acid [(1S)-2-(azepan-1-yl)-2-keto-1-methyl-ethyl] ester Formula: C18H22N4O3 MolecularWeight: 342.39228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCCCCC1)OC(=O)C2=CC=C(C=C2)N3C=NC=N3

Isomeric SMILES

C[C@@H](C(=O)N1CCCCCC1)OC(=O)C2=CC=C(C=C2)N3C=NC=N3

InChI

InChI=1S/C18H22N4O3/c1-14(17(23)21-10-4-2-3-5-11-21)25-18(24)15-6-8-16(9-7-15)22-13-19-12-20-22/h6-9,12-14H,2-5,10-11H2,1H3/t14-/m0/s1