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Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate

C16H18N4O6S — CID 122188221

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2CC(=O)N2OS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C16H18N4O6S/c1-3-25-16(22)14-10-19(18-17-14)9-12-8-15(21)20(12)26-27(23,24)13-6-4-11(2)5-7-13/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyXMXUCTWTJWFQJB-UHFFFAOYSA-N
MW394.41 g/mol
LogP0.68
Rot. Bonds7

About Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate

Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate (PubChem CID 122188221) has the molecular formula C16H18N4O6S and a molecular weight of 394.41 g/mol. Its IUPAC name is ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound NameEthyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate
PubChem CID122188221
Molecular FormulaC16H18N4O6S
Molecular Weight394.41 g/mol
Exact Mass394.09
IUPAC Nameethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC2CC(=O)N2OS(=O)(=O)c2ccc(C)cc2)nn1
InChIInChI=1S/C16H18N4O6S/c1-3-25-16(22)14-10-19(18-17-14)9-12-8-15(21)20(12)26-27(23,24)13-6-4-11(2)5-7-13/h4-7,10,12H,3,8-9H2,1-2H3
InChIKeyXMXUCTWTJWFQJB-UHFFFAOYSA-N
XLogP0.68
TPSA120.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate?
The IUPAC name of Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate (CID 122188221) is ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(CC2CC(=O)N2OS(=O)(=O)c2ccc(C)cc2)nn1.
What is the InChIKey of Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate?
The InChIKey is XMXUCTWTJWFQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6S/c1-3-25-16(22)14-10-19(18-17-14)9-12-8-15(21)20(12)26-27(23,24)13-6-4-11(2)5-7-13/h4-7,10,12H,3,8-9H2,1-2H3.
What are the key properties of Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate?
Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate has a molecular weight of 394.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-[[1-(4-methylphenyl)sulfonyloxy-4-oxoazetidin-2-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 122188221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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