methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate

C17H15N3O6 — CID 164619284

IUPACmethyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIInChI=1S/C17H15N3O6/c1-24-17(23)11-2-4-13(5-3-11)25-9-12-7-20(19-18-12)8-14-6-15(21)16(22)10-26-14/h2-7,10,22H,8-9H2,1H3
InChIKeyZEKQEOWOPCPOAR-UHFFFAOYSA-N
MW357.32 g/mol
LogP1.35
Rot. Bonds6

About methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate

methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate (PubChem CID 164619284) has the molecular formula C17H15N3O6 and a molecular weight of 357.32 g/mol. Its IUPAC name is methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate
PubChem CID164619284
Molecular FormulaC17H15N3O6
Molecular Weight357.32 g/mol
Exact Mass357.10
IUPAC Namemethyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIInChI=1S/C17H15N3O6/c1-24-17(23)11-2-4-13(5-3-11)25-9-12-7-20(19-18-12)8-14-6-15(21)16(22)10-26-14/h2-7,10,22H,8-9H2,1H3
InChIKeyZEKQEOWOPCPOAR-UHFFFAOYSA-N
XLogP1.35
TPSA116.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate (CID 164619284) is methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1.
What is the InChIKey of methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate?
The InChIKey is ZEKQEOWOPCPOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6/c1-24-17(23)11-2-4-13(5-3-11)25-9-12-7-20(19-18-12)8-14-6-15(21)16(22)10-26-14/h2-7,10,22H,8-9H2,1H3.
What are the key properties of methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate?
methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate has a molecular weight of 357.32 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]triazol-4-yl]methoxy]benzoate is sourced from PubChem (CID 164619284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).