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

C10H9FN4O4 — CID 170443379

IUPACmethyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(-c2cncc(F)c2)n(O)n1
InChIInChI=1S/C10H9FN4O4/c1-18-8(16)5-19-10-13-9(15(17)14-10)6-2-7(11)4-12-3-6/h2-4,17H,5H2,1H3
InChIKeyNCRIFWQLUBDUCT-UHFFFAOYSA-N
MW268.20 g/mol
LogP0.27
Rot. Bonds4

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

methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate (PubChem CID 170443379) has the molecular formula C10H9FN4O4 and a molecular weight of 268.20 g/mol. Its IUPAC name is methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
PubChem CID170443379
Molecular FormulaC10H9FN4O4
Molecular Weight268.20 g/mol
Exact Mass268.06
IUPAC Namemethyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(-c2cncc(F)c2)n(O)n1
InChIInChI=1S/C10H9FN4O4/c1-18-8(16)5-19-10-13-9(15(17)14-10)6-2-7(11)4-12-3-6/h2-4,17H,5H2,1H3
InChIKeyNCRIFWQLUBDUCT-UHFFFAOYSA-N
XLogP0.27
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443389
methyl 2-[[5-(4-fluoro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443408
methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443306
methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 167233702
2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid
CID 170443282
(2-methoxy-2-oxoethyl) 2-[[5-(5-chloro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443493
methyl 2-[[5-(3-fluoro-2-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
CID 170442352
2-[[5-(3-fluoro-4-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443378
ethyl N-[4-(5-fluoro-3-pyridinyl)-2-methylimidazol-1-yl]carbamate
CID 140636179
N-[5-(5-fluoro-3-pyridinyl)-3-methylpyrazin-2-yl]-3-methoxypropanamide
CID 138496629
[4-(5-fluoro-3-pyridinyl)-2-methylimidazol-1-yl] N-methylcarbamate
CID 140636183
methyl 2-[5-(4-fluorophenyl)-1-methylpyrazol-3-yl]oxyacetate
CID 167058142

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate (CID 170443379) is methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate is COC(=O)COc1nc(-c2cncc(F)c2)n(O)n1.
What is the InChIKey of methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
The InChIKey is NCRIFWQLUBDUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O4/c1-18-8(16)5-19-10-13-9(15(17)14-10)6-2-7(11)4-12-3-6/h2-4,17H,5H2,1H3.
What are the key properties of methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate?
methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate has a molecular weight of 268.20 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate is sourced from PubChem (CID 170443379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).