methyl 8-[[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]-4H-1,3-benzodioxine-6-carboxylate

Systemtic Name: methyl 8-[[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]methyl]-4H-1,3-benzodioxine-6-carboxylate Openeye Name: methyl 8-[(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)methyl]-4H-1,3-benzodioxine-6-carboxylate CAS Name: 8-[[3-amino-5-(phenylmethylthio)-1,2,4-triazol-4-yl]methyl]-4H-1,3-benzodioxin-6-carboxylic acid methyl ester IUPAC Name: methyl 8-[(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)methyl]-4H-1,3-benzodioxine-6-carboxylate Traditional Name: 8-[[3-amino-5-(benzylthio)-1,2,4-triazol-4-yl]methyl]-4H-1,3-benzodioxin-6-carboxylic acid methyl ester Formula: C20H20N4O4S MolecularWeight: 412.4622

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC2=C(C(=C1)CN3C(=NN=C3SCC4=CC=CC=C4)N)OCOC2

Isomeric SMILES

COC(=O)C1=CC2=C(C(=C1)CN3C(=NN=C3SCC4=CC=CC=C4)N)OCOC2

InChI

InChI=1S/C20H20N4O4S/c1-26-18(25)14-7-15(17-16(8-14)10-27-12-28-17)9-24-19(21)22-23-20(24)29-11-13-5-3-2-4-6-13/h2-8H,9-12H2,1H3,(H2,21,22)