2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid

C13H16N4O2 — CID 55126032

IUPAC2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid
SMILESO=C(O)CC1(Cc2nnc3ncccn23)CCCC1
InChIInChI=1S/C13H16N4O2/c18-11(19)9-13(4-1-2-5-13)8-10-15-16-12-14-6-3-7-17(10)12/h3,6-7H,1-2,4-5,8-9H2,(H,18,19)
InChIKeyIGXJPTFSNOJNTL-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.70
Rot. Bonds4

About 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid

2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid (PubChem CID 55126032) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid
PubChem CID55126032
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid
SMILESO=C(O)CC1(Cc2nnc3ncccn23)CCCC1
InChIInChI=1S/C13H16N4O2/c18-11(19)9-13(4-1-2-5-13)8-10-15-16-12-14-6-3-7-17(10)12/h3,6-7H,1-2,4-5,8-9H2,(H,18,19)
InChIKeyIGXJPTFSNOJNTL-UHFFFAOYSA-N
XLogP1.70
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid?
The IUPAC name of 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid (CID 55126032) is 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid is O=C(O)CC1(Cc2nnc3ncccn23)CCCC1.
What is the InChIKey of 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid?
The InChIKey is IGXJPTFSNOJNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-11(19)9-13(4-1-2-5-13)8-10-15-16-12-14-6-3-7-17(10)12/h3,6-7H,1-2,4-5,8-9H2,(H,18,19).
What are the key properties of 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid?
2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid has a molecular weight of 260.30 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentyl]acetic acid is sourced from PubChem (CID 55126032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).