2-methylpropyl 4-[2-oxidanyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzoate

Systemtic Name: 2-methylpropyl 4-[2-oxidanyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzoate Openeye Name: isobutyl 4-[2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzoate CAS Name: 4-[2-hydroxy-3-(1H-1,2,4-triazol-5-ylthio)propoxy]benzoic acid 2-methylpropyl ester IUPAC Name: 2-methylpropyl 4-[2-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)propoxy]benzoate Traditional Name: 4-[2-hydroxy-3-(1H-1,2,4-triazol-5-ylthio)propoxy]benzoic acid isobutyl ester Formula: C16H21N3O4S MolecularWeight: 351.42064

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)COC(=O)C1=CC=C(C=C1)OCC(CSC2=NC=NN2)O

Isomeric SMILES

CC(C)COC(=O)C1=CC=C(C=C1)OCC(CSC2=NC=NN2)O

InChI

InChI=1S/C16H21N3O4S/c1-11(2)7-23-15(21)12-3-5-14(6-4-12)22-8-13(20)9-24-16-17-10-18-19-16/h3-6,10-11,13,20H,7-9H2,1-2H3,(H,17,18,19)