2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid

C13H9ClN4O2 — CID 103201076

IUPAC2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nc2nccc(-c3cccc(Cl)c3)n2n1
InChIInChI=1S/C13H9ClN4O2/c14-9-3-1-2-8(6-9)10-4-5-15-13-16-11(7-12(19)20)17-18(10)13/h1-6H,7H2,(H,19,20)
InChIKeyXRQAGAAUJIXNRD-UHFFFAOYSA-N
MW288.69 g/mol
LogP2.07
Rot. Bonds3

About 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid

2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid (PubChem CID 103201076) has the molecular formula C13H9ClN4O2 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
PubChem CID103201076
Molecular FormulaC13H9ClN4O2
Molecular Weight288.69 g/mol
Exact Mass288.04
IUPAC Name2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid
SMILESO=C(O)Cc1nc2nccc(-c3cccc(Cl)c3)n2n1
InChIInChI=1S/C13H9ClN4O2/c14-9-3-1-2-8(6-9)10-4-5-15-13-16-11(7-12(19)20)17-18(10)13/h1-6H,7H2,(H,19,20)
InChIKeyXRQAGAAUJIXNRD-UHFFFAOYSA-N
XLogP2.07
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid (CID 103201076) is 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid is O=C(O)Cc1nc2nccc(-c3cccc(Cl)c3)n2n1.
What is the InChIKey of 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
The InChIKey is XRQAGAAUJIXNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O2/c14-9-3-1-2-8(6-9)10-4-5-15-13-16-11(7-12(19)20)17-18(10)13/h1-6H,7H2,(H,19,20).
What are the key properties of 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid?
2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid has a molecular weight of 288.69 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 103201076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).