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

C12H13FN4O3 — CID 167056913

IUPACethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
SMILESCCOC(=O)COc1nc(-c2ccc(F)nc2)n(C)n1
InChIInChI=1S/C12H13FN4O3/c1-3-19-10(18)7-20-12-15-11(17(2)16-12)8-4-5-9(13)14-6-8/h4-6H,3,7H2,1-2H3
InChIKeyNFGVKZNIEUFGLX-UHFFFAOYSA-N
MW280.26 g/mol
LogP0.96
Rot. Bonds5

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

ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate (PubChem CID 167056913) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
PubChem CID167056913
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Nameethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
SMILESCCOC(=O)COc1nc(-c2ccc(F)nc2)n(C)n1
InChIInChI=1S/C12H13FN4O3/c1-3-19-10(18)7-20-12-15-11(17(2)16-12)8-4-5-9(13)14-6-8/h4-6H,3,7H2,1-2H3
InChIKeyNFGVKZNIEUFGLX-UHFFFAOYSA-N
XLogP0.96
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The IUPAC name of ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate (CID 167056913) is ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate.
What is the SMILES notation for ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The canonical SMILES for ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate is CCOC(=O)COc1nc(-c2ccc(F)nc2)n(C)n1.
What is the InChIKey of ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The InChIKey is NFGVKZNIEUFGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-3-19-10(18)7-20-12-15-11(17(2)16-12)8-4-5-9(13)14-6-8/h4-6H,3,7H2,1-2H3.
What are the key properties of ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate has a molecular weight of 280.26 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-(6-fluoro-3-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate is sourced from PubChem (CID 167056913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).