methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate

C11H9F2N3O4 — CID 167233702

IUPACmethyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(-c2c(F)cccc2F)n(O)n1
InChIInChI=1S/C11H9F2N3O4/c1-19-8(17)5-20-11-14-10(16(18)15-11)9-6(12)3-2-4-7(9)13/h2-4,18H,5H2,1H3
InChIKeyNJRKXXUTLYJGLD-UHFFFAOYSA-N
MW285.21 g/mol
LogP1.01
Rot. Bonds4

About methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate

methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate (PubChem CID 167233702) has the molecular formula C11H9F2N3O4 and a molecular weight of 285.21 g/mol. Its IUPAC name is methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
PubChem CID167233702
Molecular FormulaC11H9F2N3O4
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Namemethyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(-c2c(F)cccc2F)n(O)n1
InChIInChI=1S/C11H9F2N3O4/c1-19-8(17)5-20-11-14-10(16(18)15-11)9-6(12)3-2-4-7(9)13/h2-4,18H,5H2,1H3
InChIKeyNJRKXXUTLYJGLD-UHFFFAOYSA-N
XLogP1.01
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[5-(4-fluoro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443408
methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443379
methyl 2-[[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
CID 170442352
methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443306
(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443493
methyl 2-(2,3-difluorophenoxy)acetate
CID 63037600
2-[[5-(3-fluoro-4-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443378
methyl 2-[5-(2-fluoro-4-methylphenyl)-1-hydroxypyrazol-3-yl]oxyacetate
CID 163289752
2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid
CID 170443282
methyl 2-(2,6-difluoro-3-methylphenoxy)acetate
CID 146259650
methyl 2-[2-(ethylaminomethyl)-6-fluorophenoxy]acetate
CID 112609552
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate (CID 167233702) is methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate is COC(=O)COc1nc(-c2c(F)cccc2F)n(O)n1.
What is the InChIKey of methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The InChIKey is NJRKXXUTLYJGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4/c1-19-8(17)5-20-11-14-10(16(18)15-11)9-6(12)3-2-4-7(9)13/h2-4,18H,5H2,1H3.
What are the key properties of methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate has a molecular weight of 285.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate is sourced from PubChem (CID 167233702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).