2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate CAS Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]thio]acetate IUPAC Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-triazol-3-yl]thio]acetate Formula: C13H12N3O4S- MolecularWeight: 306.31708

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C=C(C=C2)N3C=NN=C3SCC(=O)[O-])OC1

Isomeric SMILES

C1COC2=C(C=C(C=C2)N3C=NN=C3SCC(=O)[O-])OC1

InChI

InChI=1S/C13H13N3O4S/c17-12(18)7-21-13-15-14-8-16(13)9-2-3-10-11(6-9)20-5-1-4-19-10/h2-3,6,8H,1,4-5,7H2,(H,17,18)/p-1