2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid

C11H11FN4O3 — CID 167058615

IUPAC2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid
SMILESCCn1nc(OCC(=O)O)nc1-c1ccc(F)nc1
InChIInChI=1S/C11H11FN4O3/c1-2-16-10(7-3-4-8(12)13-5-7)14-11(15-16)19-6-9(17)18/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyLNEUCKQDYCQHLJ-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.96
Rot. Bonds5

About 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid

2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid (PubChem CID 167058615) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid
PubChem CID167058615
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Name2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid
SMILESCCn1nc(OCC(=O)O)nc1-c1ccc(F)nc1
InChIInChI=1S/C11H11FN4O3/c1-2-16-10(7-3-4-8(12)13-5-7)14-11(15-16)19-6-9(17)18/h3-5H,2,6H2,1H3,(H,17,18)
InChIKeyLNEUCKQDYCQHLJ-UHFFFAOYSA-N
XLogP0.96
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid with MolForge

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Related Compounds

2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443312
2-[[5-(2-chloro-4-fluorophenyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetic acid
CID 167057450
2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443389
2-[[5-(3-fluoro-4-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetic acid
CID 170443378
2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetic acid
CID 170443282
methyl 2-[[5-(6-chloro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443306
2-[(1-hydroxy-5-pyrimidin-2-yl-1,2,4-triazol-3-yl)oxy]acetic acid
CID 170443296
methyl 2-[[5-(4-fluoro-2-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443408
methyl 2-[[5-(2,6-difluorophenyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 167233702
ethyl 2-[(1-hydroxy-5-pyrimidin-5-yl-1,2,4-triazol-3-yl)oxy]acetate
CID 170443279
ethane;5-(1-ethyl-5-methylpyrazol-3-yl)-2-(trifluoromethyl)pyridine
CID 177229845
methyl 2-[[5-(5-fluoro-3-pyridinyl)-1-hydroxy-1,2,4-triazol-3-yl]oxy]acetate
CID 170443379

Frequently Asked Questions

What is the IUPAC name of 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid (CID 167058615) is 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid is CCn1nc(OCC(=O)O)nc1-c1ccc(F)nc1.
What is the InChIKey of 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid?
The InChIKey is LNEUCKQDYCQHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c1-2-16-10(7-3-4-8(12)13-5-7)14-11(15-16)19-6-9(17)18/h3-5H,2,6H2,1H3,(H,17,18).
What are the key properties of 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid?
2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid has a molecular weight of 266.23 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-ethyl-5-(6-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]oxy]acetic acid is sourced from PubChem (CID 167058615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).