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

Systemtic Name: [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxidanylidene-pyran-3-yl] 4-tert-butylbenzoate Openeye Name: [6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-4-oxo-pyran-3-yl] 4-tert-butylbenzoate CAS Name: 4-tert-butylbenzoic 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-tert-butylbenzoate Traditional Name: 4-tert-butylbenzoic acid [4-keto-6-[[(4-methyl-1,2,4-triazol-3-yl)thio]methyl]pyran-3-yl] ester Formula: C20H21N3O4S MolecularWeight: 399.46344

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21N3O4S/c1-20(2,3)14-7-5-13(6-8-14)18(25)27-17-10-26-15(9-16(17)24)11-28-19-22-21-12-23(19)4/h5-10,12H,11H2,1-4H3