3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid

C13H10N4O3 — CID 61395558

IUPAC3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid
SMILESCc1cc(Oc2cccc(C(=O)O)c2)n2ncnc2n1
InChIInChI=1S/C13H10N4O3/c1-8-5-11(17-13(16-8)14-7-15-17)20-10-4-2-3-9(6-10)12(18)19/h2-7H,1H3,(H,18,19)
InChIKeyNJDTULXNKSKJHD-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.92
Rot. Bonds3

About 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid

3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid (PubChem CID 61395558) has the molecular formula C13H10N4O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid
PubChem CID61395558
Molecular FormulaC13H10N4O3
Molecular Weight270.25 g/mol
Exact Mass270.08
IUPAC Name3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid
SMILESCc1cc(Oc2cccc(C(=O)O)c2)n2ncnc2n1
InChIInChI=1S/C13H10N4O3/c1-8-5-11(17-13(16-8)14-7-15-17)20-10-4-2-3-9(6-10)12(18)19/h2-7H,1H3,(H,18,19)
InChIKeyNJDTULXNKSKJHD-UHFFFAOYSA-N
XLogP1.92
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid?
The IUPAC name of 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid (CID 61395558) is 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid.
What is the SMILES notation for 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid?
The canonical SMILES for 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid is Cc1cc(Oc2cccc(C(=O)O)c2)n2ncnc2n1.
What is the InChIKey of 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid?
The InChIKey is NJDTULXNKSKJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3/c1-8-5-11(17-13(16-8)14-7-15-17)20-10-4-2-3-9(6-10)12(18)19/h2-7H,1H3,(H,18,19).
What are the key properties of 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid?
3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzoic acid is sourced from PubChem (CID 61395558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).