2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid

C13H13N5O3 — CID 122191467

IUPAC2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIInChI=1S/C13H13N5O3/c1-8(19)17-5-10(6-17)18-7-12(15-16-18)11-4-9(13(20)21)2-3-14-11/h2-4,7,10H,5-6H2,1H3,(H,20,21)
InChIKeyZWYZYIJWJJUCJE-UHFFFAOYSA-N
MW287.28 g/mol
LogP0.44
Rot. Bonds3

About 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid

2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 122191467) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
PubChem CID122191467
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid
SMILESCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1
InChIInChI=1S/C13H13N5O3/c1-8(19)17-5-10(6-17)18-7-12(15-16-18)11-4-9(13(20)21)2-3-14-11/h2-4,7,10H,5-6H2,1H3,(H,20,21)
InChIKeyZWYZYIJWJJUCJE-UHFFFAOYSA-N
XLogP0.44
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid (CID 122191467) is 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is CC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1.
What is the InChIKey of 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is ZWYZYIJWJJUCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-8(19)17-5-10(6-17)18-7-12(15-16-18)11-4-9(13(20)21)2-3-14-11/h2-4,7,10H,5-6H2,1H3,(H,20,21).
What are the key properties of 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid?
2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 287.28 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-acetylazetidin-3-yl)triazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 122191467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).