2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

C24H19N3O4 — CID 45480029

IUPAC2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(Cn1cc(COc2ccc(C(=O)c3ccccc3)cc2)nn1)c1ccc(O)cc1
InChIInChI=1S/C24H19N3O4/c28-21-10-6-17(7-11-21)23(29)15-27-14-20(25-26-27)16-31-22-12-8-19(9-13-22)24(30)18-4-2-1-3-5-18/h1-14,28H,15-16H2
InChIKeyHBOMYLQQLDEUKQ-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.68
Rot. Bonds8

About 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 45480029) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID45480029
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(Cn1cc(COc2ccc(C(=O)c3ccccc3)cc2)nn1)c1ccc(O)cc1
InChIInChI=1S/C24H19N3O4/c28-21-10-6-17(7-11-21)23(29)15-27-14-20(25-26-27)16-31-22-12-8-19(9-13-22)24(30)18-4-2-1-3-5-18/h1-14,28H,15-16H2
InChIKeyHBOMYLQQLDEUKQ-UHFFFAOYSA-N
XLogP3.68
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (CID 45480029) is 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is O=C(Cn1cc(COc2ccc(C(=O)c3ccccc3)cc2)nn1)c1ccc(O)cc1.
What is the InChIKey of 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is HBOMYLQQLDEUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c28-21-10-6-17(7-11-21)23(29)15-27-14-20(25-26-27)16-31-22-12-8-19(9-13-22)24(30)18-4-2-1-3-5-18/h1-14,28H,15-16H2.
What are the key properties of 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 413.43 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-benzoylphenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 45480029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).