3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid

C11H11BrN4O2 — CID 163216472

IUPAC3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid
SMILESCC1(c2nnc3cc(Br)ccn23)CN(C(=O)O)C1
InChIInChI=1S/C11H11BrN4O2/c1-11(5-15(6-11)10(17)18)9-14-13-8-4-7(12)2-3-16(8)9/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyZSIQEMMOIARKDE-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.74
Rot. Bonds1

About 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid

3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid (PubChem CID 163216472) has the molecular formula C11H11BrN4O2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid
PubChem CID163216472
Molecular FormulaC11H11BrN4O2
Molecular Weight311.14 g/mol
Exact Mass310.01
IUPAC Name3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid
SMILESCC1(c2nnc3cc(Br)ccn23)CN(C(=O)O)C1
InChIInChI=1S/C11H11BrN4O2/c1-11(5-15(6-11)10(17)18)9-14-13-8-4-7(12)2-3-16(8)9/h2-4H,5-6H2,1H3,(H,17,18)
InChIKeyZSIQEMMOIARKDE-UHFFFAOYSA-N
XLogP1.74
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid?
The IUPAC name of 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid (CID 163216472) is 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid?
The canonical SMILES for 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid is CC1(c2nnc3cc(Br)ccn23)CN(C(=O)O)C1.
What is the InChIKey of 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid?
The InChIKey is ZSIQEMMOIARKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O2/c1-11(5-15(6-11)10(17)18)9-14-13-8-4-7(12)2-3-16(8)9/h2-4H,5-6H2,1H3,(H,17,18).
What are the key properties of 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid?
3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-3-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 163216472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).