1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid

C13H13N5O3 — CID 102642392

IUPAC1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCC2)c1-c1cccnc1
InChIInChI=1S/C13H13N5O3/c19-10(17-5-2-6-17)8-18-12(9-3-1-4-14-7-9)11(13(20)21)15-16-18/h1,3-4,7H,2,5-6,8H2,(H,20,21)
InChIKeyYJFYXSQJLQYKDL-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.27
Rot. Bonds4

About 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid

1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid (PubChem CID 102642392) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
PubChem CID102642392
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid
SMILESO=C(O)c1nnn(CC(=O)N2CCC2)c1-c1cccnc1
InChIInChI=1S/C13H13N5O3/c19-10(17-5-2-6-17)8-18-12(9-3-1-4-14-7-9)11(13(20)21)15-16-18/h1,3-4,7H,2,5-6,8H2,(H,20,21)
InChIKeyYJFYXSQJLQYKDL-UHFFFAOYSA-N
XLogP0.27
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid (CID 102642392) is 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid is O=C(O)c1nnn(CC(=O)N2CCC2)c1-c1cccnc1.
What is the InChIKey of 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
The InChIKey is YJFYXSQJLQYKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c19-10(17-5-2-6-17)8-18-12(9-3-1-4-14-7-9)11(13(20)21)15-16-18/h1,3-4,7H,2,5-6,8H2,(H,20,21).
What are the key properties of 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid?
1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-1-yl)-2-oxoethyl]-5-pyridin-3-yltriazole-4-carboxylic acid is sourced from PubChem (CID 102642392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).