1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid

C11H16N4O2 — CID 54980486

IUPAC1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2CC3CCC2C3)nn1
InChIInChI=1S/C11H16N4O2/c16-11(17)10-7-15(13-12-10)4-3-14-6-8-1-2-9(14)5-8/h7-9H,1-6H2,(H,16,17)
InChIKeyPMEODGZAFZEKJK-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.46
Rot. Bonds4

About 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid

1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid (PubChem CID 54980486) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid
PubChem CID54980486
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCN2CC3CCC2C3)nn1
InChIInChI=1S/C11H16N4O2/c16-11(17)10-7-15(13-12-10)4-3-14-6-8-1-2-9(14)5-8/h7-9H,1-6H2,(H,16,17)
InChIKeyPMEODGZAFZEKJK-UHFFFAOYSA-N
XLogP0.46
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid (CID 54980486) is 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid is O=C(O)c1cn(CCN2CC3CCC2C3)nn1.
What is the InChIKey of 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid?
The InChIKey is PMEODGZAFZEKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c16-11(17)10-7-15(13-12-10)4-3-14-6-8-1-2-9(14)5-8/h7-9H,1-6H2,(H,16,17).
What are the key properties of 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid?
1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-azabicyclo[2.2.1]heptan-2-yl)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 54980486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).