2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one

C17H15N3O5 — CID 164620085

IUPAC2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one
SMILESCC(=O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIInChI=1S/C17H15N3O5/c1-11(21)12-2-4-14(5-3-12)24-9-13-7-20(19-18-13)8-15-6-16(22)17(23)10-25-15/h2-7,10,23H,8-9H2,1H3
InChIKeyAHYUDOYWJQRWKW-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.77
Rot. Bonds6

About 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one

2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one (PubChem CID 164620085) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one
PubChem CID164620085
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one
SMILESCC(=O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1
InChIInChI=1S/C17H15N3O5/c1-11(21)12-2-4-14(5-3-12)24-9-13-7-20(19-18-13)8-15-6-16(22)17(23)10-25-15/h2-7,10,23H,8-9H2,1H3
InChIKeyAHYUDOYWJQRWKW-UHFFFAOYSA-N
XLogP1.77
TPSA107.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one (CID 164620085) is 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one is CC(=O)c1ccc(OCc2cn(Cc3cc(=O)c(O)co3)nn2)cc1.
What is the InChIKey of 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one?
The InChIKey is AHYUDOYWJQRWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5/c1-11(21)12-2-4-14(5-3-12)24-9-13-7-20(19-18-13)8-15-6-16(22)17(23)10-25-15/h2-7,10,23H,8-9H2,1H3.
What are the key properties of 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one?
2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one has a molecular weight of 341.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-acetylphenoxy)methyl]triazol-1-yl]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 164620085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).