1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid

C12H14N4O2 — CID 55126031

IUPAC1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3ncccn23)CCCC1
InChIInChI=1S/C12H14N4O2/c17-10(18)12(4-1-2-5-12)8-9-14-15-11-13-6-3-7-16(9)11/h3,6-7H,1-2,4-5,8H2,(H,17,18)
InChIKeySULJROHZSRVKCJ-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.31
Rot. Bonds3

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

1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid (PubChem CID 55126031) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid
PubChem CID55126031
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3ncccn23)CCCC1
InChIInChI=1S/C12H14N4O2/c17-10(18)12(4-1-2-5-12)8-9-14-15-11-13-6-3-7-16(9)11/h3,6-7H,1-2,4-5,8H2,(H,17,18)
InChIKeySULJROHZSRVKCJ-UHFFFAOYSA-N
XLogP1.31
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid (CID 55126031) is 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid is O=C(O)C1(Cc2nnc3ncccn23)CCCC1.
What is the InChIKey of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid?
The InChIKey is SULJROHZSRVKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-10(18)12(4-1-2-5-12)8-9-14-15-11-13-6-3-7-16(9)11/h3,6-7H,1-2,4-5,8H2,(H,17,18).
What are the key properties of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid?
1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 55126031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).