(4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate

C15H15F2N3O5 — CID 167594995

IUPAC(4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
SMILESCC(OC(=O)COc1nc(-c2ccc(F)cc2F)n(C)n1)C(=O)CO
InChIInChI=1S/C15H15F2N3O5/c1-8(12(22)6-21)25-13(23)7-24-15-18-14(20(2)19-15)10-4-3-9(16)5-11(10)17/h3-5,8,21H,6-7H2,1-2H3
InChIKeyIYEONKXBGXPJFZ-UHFFFAOYSA-N
MW355.30 g/mol
LogP0.63
Rot. Bonds7

About (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate

(4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate (PubChem CID 167594995) has the molecular formula C15H15F2N3O5 and a molecular weight of 355.30 g/mol. Its IUPAC name is (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate.

Molecular Properties

Compound Name(4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
PubChem CID167594995
Molecular FormulaC15H15F2N3O5
Molecular Weight355.30 g/mol
Exact Mass355.10
IUPAC Name(4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
SMILESCC(OC(=O)COc1nc(-c2ccc(F)cc2F)n(C)n1)C(=O)CO
InChIInChI=1S/C15H15F2N3O5/c1-8(12(22)6-21)25-13(23)7-24-15-18-14(20(2)19-15)10-4-3-9(16)5-11(10)17/h3-5,8,21H,6-7H2,1-2H3
InChIKeyIYEONKXBGXPJFZ-UHFFFAOYSA-N
XLogP0.63
TPSA103.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.30
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
CID 167057450
methyl 2-[2-[5-(2,4-difluorophenyl)-1-methylpyrazol-3-yl]oxyacetyl]oxypropanoate
CID 167058186
ethyl 3-[2-[[5-(4-bromo-2-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
CID 171521791
[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82473301
methyl 2-[[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
CID 170442352
methyl 2-[[5-(4-fluoro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443408
ethyl 2-[[5-(3-chloro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
CID 170442342
1-dimethoxyphosphorylethyl 2-(2,4-difluorophenoxy)acetate
CID 11688401
methyl 3-[2-[[5-(5-chloro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetyl]oxypropanoate
CID 170442355
ethyl 5-(2-bromo-4-fluorophenyl)-1-methyl-1,2,4-triazole-3-carboxylate
CID 63382090
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-[5-(2,4-difluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 55541606
2-[5-(2,4-difluorophenyl)-3-propyl-1,2,4-triazol-1-yl]ethanol
CID 59165295

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The IUPAC name of (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate (CID 167594995) is (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate.
What is the SMILES notation for (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The canonical SMILES for (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate is CC(OC(=O)COc1nc(-c2ccc(F)cc2F)n(C)n1)C(=O)CO.
What is the InChIKey of (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The InChIKey is IYEONKXBGXPJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3O5/c1-8(12(22)6-21)25-13(23)7-24-15-18-14(20(2)19-15)10-4-3-9(16)5-11(10)17/h3-5,8,21H,6-7H2,1-2H3.
What are the key properties of (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
(4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate has a molecular weight of 355.30 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-oxobutan-2-yl) 2-[[5-(2,4-difluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate is sourced from PubChem (CID 167594995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).