[6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-butoxybenzoate

Systemtic Name: [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-butoxybenzoate Openeye Name: [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 4-butoxybenzoate CAS Name: 4-butoxybenzoic acid [6-[[(4-methyl-1,2,4-triazol-3-yl)thio]methyl]-4-oxo-3-pyranyl] ester IUPAC Name: [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxopyran-3-yl] 4-butoxybenzoate Traditional Name: 4-butoxybenzoic acid [4-keto-6-[[(4-methyl-1,2,4-triazol-3-yl)thio]methyl]pyran-3-yl] ester Formula: C20H21N3O5S MolecularWeight: 415.46284

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NN=CN3C

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C(=O)OC2=COC(=CC2=O)CSC3=NN=CN3C

InChI

InChI=1S/C20H21N3O5S/c1-3-4-9-26-15-7-5-14(6-8-15)19(25)28-18-11-27-16(10-17(18)24)12-29-20-22-21-13-23(20)2/h5-8,10-11,13H,3-4,9,12H2,1-2H3