2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

C17H13F2N3O3 — CID 45480021

IUPAC2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(Cn1cc(COc2cc(F)cc(F)c2)nn1)c1ccc(O)cc1
InChIInChI=1S/C17H13F2N3O3/c18-12-5-13(19)7-16(6-12)25-10-14-8-22(21-20-14)9-17(24)11-1-3-15(23)4-2-11/h1-8,23H,9-10H2
InChIKeyGNQHAOUPPHWQGH-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.72
Rot. Bonds6

About 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone

2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (PubChem CID 45480021) has the molecular formula C17H13F2N3O3 and a molecular weight of 345.31 g/mol. Its IUPAC name is 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
PubChem CID45480021
Molecular FormulaC17H13F2N3O3
Molecular Weight345.31 g/mol
Exact Mass345.09
IUPAC Name2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone
SMILESO=C(Cn1cc(COc2cc(F)cc(F)c2)nn1)c1ccc(O)cc1
InChIInChI=1S/C17H13F2N3O3/c18-12-5-13(19)7-16(6-12)25-10-14-8-22(21-20-14)9-17(24)11-1-3-15(23)4-2-11/h1-8,23H,9-10H2
InChIKeyGNQHAOUPPHWQGH-UHFFFAOYSA-N
XLogP2.72
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The IUPAC name of 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone (CID 45480021) is 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone.
What is the SMILES notation for 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The canonical SMILES for 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is O=C(Cn1cc(COc2cc(F)cc(F)c2)nn1)c1ccc(O)cc1.
What is the InChIKey of 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
The InChIKey is GNQHAOUPPHWQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O3/c18-12-5-13(19)7-16(6-12)25-10-14-8-22(21-20-14)9-17(24)11-1-3-15(23)4-2-11/h1-8,23H,9-10H2.
What are the key properties of 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone?
2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone has a molecular weight of 345.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,5-difluorophenoxy)methyl]triazol-1-yl]-1-(4-hydroxyphenyl)ethanone is sourced from PubChem (CID 45480021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).