2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid

C13H9FN4O3 — CID 107016331

IUPAC2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid
SMILESCc1cc(Oc2cccc(F)c2C(=O)O)n2ncnc2n1
InChIInChI=1S/C13H9FN4O3/c1-7-5-10(18-13(17-7)15-6-16-18)21-9-4-2-3-8(14)11(9)12(19)20/h2-6H,1H3,(H,19,20)
InChIKeyVKKAJXFZSVWQHZ-UHFFFAOYSA-N
MW288.24 g/mol
LogP2.06
Rot. Bonds3

About 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid

2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid (PubChem CID 107016331) has the molecular formula C13H9FN4O3 and a molecular weight of 288.24 g/mol. Its IUPAC name is 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid.

Molecular Properties

Compound Name2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid
PubChem CID107016331
Molecular FormulaC13H9FN4O3
Molecular Weight288.24 g/mol
Exact Mass288.07
IUPAC Name2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid
SMILESCc1cc(Oc2cccc(F)c2C(=O)O)n2ncnc2n1
InChIInChI=1S/C13H9FN4O3/c1-7-5-10(18-13(17-7)15-6-16-18)21-9-4-2-3-8(14)11(9)12(19)20/h2-6H,1H3,(H,19,20)
InChIKeyVKKAJXFZSVWQHZ-UHFFFAOYSA-N
XLogP2.06
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid?
The IUPAC name of 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid (CID 107016331) is 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid.
What is the SMILES notation for 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid?
The canonical SMILES for 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid is Cc1cc(Oc2cccc(F)c2C(=O)O)n2ncnc2n1.
What is the InChIKey of 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid?
The InChIKey is VKKAJXFZSVWQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN4O3/c1-7-5-10(18-13(17-7)15-6-16-18)21-9-4-2-3-8(14)11(9)12(19)20/h2-6H,1H3,(H,19,20).
What are the key properties of 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid?
2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid has a molecular weight of 288.24 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid is sourced from PubChem (CID 107016331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).