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

C11H11FN4O3 — CID 167058595

IUPACmethyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(-c2ccnc(F)c2)n(C)n1
InChIInChI=1S/C11H11FN4O3/c1-16-10(7-3-4-13-8(12)5-7)14-11(15-16)19-6-9(17)18-2/h3-5H,6H2,1-2H3
InChIKeyJRAPOKMPDPJKLL-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.57
Rot. Bonds4

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

methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate (PubChem CID 167058595) has the molecular formula C11H11FN4O3 and a molecular weight of 266.23 g/mol. Its IUPAC name is methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
PubChem CID167058595
Molecular FormulaC11H11FN4O3
Molecular Weight266.23 g/mol
Exact Mass266.08
IUPAC Namemethyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate
SMILESCOC(=O)COc1nc(-c2ccnc(F)c2)n(C)n1
InChIInChI=1S/C11H11FN4O3/c1-16-10(7-3-4-13-8(12)5-7)14-11(15-16)19-6-9(17)18-2/h3-5H,6H2,1-2H3
InChIKeyJRAPOKMPDPJKLL-UHFFFAOYSA-N
XLogP0.57
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.57
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 methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The IUPAC name of methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate (CID 167058595) is methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate.
What is the SMILES notation for methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The canonical SMILES for methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate is COC(=O)COc1nc(-c2ccnc(F)c2)n(C)n1.
What is the InChIKey of methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
The InChIKey is JRAPOKMPDPJKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O3/c1-16-10(7-3-4-13-8(12)5-7)14-11(15-16)19-6-9(17)18-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate?
methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate has a molecular weight of 266.23 g/mol, XLogP of 0.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-(2-fluoro-4-pyridinyl)-1-methyl-1,2,4-triazol-3-yl]oxy]acetate is sourced from PubChem (CID 167058595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).