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

C13H16N4O2 — CID 62875184

IUPAC1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3ncccn23)CCCCC1
InChIInChI=1S/C13H16N4O2/c18-11(19)13(5-2-1-3-6-13)9-10-15-16-12-14-7-4-8-17(10)12/h4,7-8H,1-3,5-6,9H2,(H,18,19)
InChIKeyKKTXWANLZJSSAW-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.70
Rot. Bonds3

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

1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 62875184) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID62875184
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1(Cc2nnc3ncccn23)CCCCC1
InChIInChI=1S/C13H16N4O2/c18-11(19)13(5-2-1-3-6-13)9-10-15-16-12-14-7-4-8-17(10)12/h4,7-8H,1-3,5-6,9H2,(H,18,19)
InChIKeyKKTXWANLZJSSAW-UHFFFAOYSA-N
XLogP1.70
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid (CID 62875184) is 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid is O=C(O)C1(Cc2nnc3ncccn23)CCCCC1.
What is the InChIKey of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is KKTXWANLZJSSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c18-11(19)13(5-2-1-3-6-13)9-10-15-16-12-14-7-4-8-17(10)12/h4,7-8H,1-3,5-6,9H2,(H,18,19).
What are the key properties of 1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid?
1-([1,2,4]triazolo[4,3-a]pyrimidin-3-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 260.30 g/mol, XLogP of 1.70, 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)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 62875184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).