(3S)-1-oxidanylidene-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-3,4-dihydroisochromene-6-carboximidate

Systemtic Name: (3S)-1-oxidanylidene-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-3,4-dihydroisochromene-6-carboximidate Openeye Name: (3S)-1-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)isochromane-6-carboximidate CAS Name: (3S)-1-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-3,4-dihydro-1H-2-benzopyran-6-carboximidate IUPAC Name: (3S)-1-oxo-3-phenyl-N-(1H-1,2,4-triazol-5-yl)-3,4-dihydroisochromene-6-carboximidate Traditional Name: (3S)-1-keto-3-phenyl-N-(1H-1,2,4-triazol-5-yl)isochroman-6-carboximidate Formula: C18H13N4O3- MolecularWeight: 333.32082

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(OC(=O)C2=C1C=C(C=C2)C(=NC3=NC=NN3)[O-])C4=CC=CC=C4

Isomeric SMILES

C1[C@H](OC(=O)C2=C1C=C(C=C2)C(=NC3=NC=NN3)[O-])C4=CC=CC=C4

InChI

InChI=1S/C18H14N4O3/c23-16(21-18-19-10-20-22-18)12-6-7-14-13(8-12)9-15(25-17(14)24)11-4-2-1-3-5-11/h1-8,10,15H,9H2,(H2,19,20,21,22,23)/p-1/t15-/m0/s1