3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid

C11H12N4O2 — CID 107460904

IUPAC3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccccn2)nn1
InChIInChI=1S/C11H12N4O2/c16-11(17)5-4-10-8-15(14-13-10)7-9-3-1-2-6-12-9/h1-3,6,8H,4-5,7H2,(H,16,17)
InChIKeyWAJCVBDXRWQFBU-UHFFFAOYSA-N
MW232.24 g/mol
LogP0.74
Rot. Bonds5

About 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid

3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid (PubChem CID 107460904) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
PubChem CID107460904
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccccn2)nn1
InChIInChI=1S/C11H12N4O2/c16-11(17)5-4-10-8-15(14-13-10)7-9-3-1-2-6-12-9/h1-3,6,8H,4-5,7H2,(H,16,17)
InChIKeyWAJCVBDXRWQFBU-UHFFFAOYSA-N
XLogP0.74
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-(2-pyridin-2-ylethyl)triazol-4-yl]pentanoic acid
CID 104538704
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
2-[2-(1-benzyltriazol-4-yl)ethyl]pyridine
CID 112718307
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-[(5-methyl-1,3-oxazol-4-yl)methyl]triazol-4-yl]propanoic acid
CID 107460628
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
N-[[1-(pyridin-2-ylmethyl)triazol-4-yl]methyl]ethanamine
CID 66191763
3-[1-[(3-carbamoylphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460604
2-[[4-(methylsulfanylmethyl)triazol-1-yl]methyl]pyridine
CID 68514359
3-[1-[2-(2-oxo-1-pyridinyl)ethyl]triazol-4-yl]propanoic acid
CID 107460616
3-[1-(2-fluoroethyl)triazol-4-yl]propanoic acid
CID 107461039
3-(1-phenyltriazol-4-yl)propanoic acid
CID 15619013

Frequently Asked Questions

What is the IUPAC name of 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid (CID 107460904) is 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccccn2)nn1.
What is the InChIKey of 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid?
The InChIKey is WAJCVBDXRWQFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2/c16-11(17)5-4-10-8-15(14-13-10)7-9-3-1-2-6-12-9/h1-3,6,8H,4-5,7H2,(H,16,17).
What are the key properties of 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid?
3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(pyridin-2-ylmethyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).