2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid

C12H14N4O2 — CID 62874848

IUPAC2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nnc2ncccn12
InChIInChI=1S/C12H14N4O2/c17-11(18)9-5-2-1-4-8(9)10-14-15-12-13-6-3-7-16(10)12/h3,6-9H,1-2,4-5H2,(H,17,18)
InChIKeyMHQQKHNVUILKAY-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.48
Rot. Bonds2

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

2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid (PubChem CID 62874848) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid
PubChem CID62874848
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCCCC1c1nnc2ncccn12
InChIInChI=1S/C12H14N4O2/c17-11(18)9-5-2-1-4-8(9)10-14-15-12-13-6-3-7-16(10)12/h3,6-9H,1-2,4-5H2,(H,17,18)
InChIKeyMHQQKHNVUILKAY-UHFFFAOYSA-N
XLogP1.48
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid (CID 62874848) is 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid is O=C(O)C1CCCCC1c1nnc2ncccn12.
What is the InChIKey of 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid?
The InChIKey is MHQQKHNVUILKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c17-11(18)9-5-2-1-4-8(9)10-14-15-12-13-6-3-7-16(10)12/h3,6-9H,1-2,4-5H2,(H,17,18).
What are the key properties of 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid?
2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62874848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).