3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde

C11H6BrN3OS — CID 117141112

IUPAC3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
SMILESO=Cc1cccc2nnc(-c3ccc(Br)s3)n12
InChIInChI=1S/C11H6BrN3OS/c12-9-5-4-8(17-9)11-14-13-10-3-1-2-7(6-16)15(10)11/h1-6H
InChIKeyYFVZUIWRBSWKTQ-UHFFFAOYSA-N
MW308.16 g/mol
LogP3.03
Rot. Bonds2

About 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde

3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde (PubChem CID 117141112) has the molecular formula C11H6BrN3OS and a molecular weight of 308.16 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
PubChem CID117141112
Molecular FormulaC11H6BrN3OS
Molecular Weight308.16 g/mol
Exact Mass306.94
IUPAC Name3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
SMILESO=Cc1cccc2nnc(-c3ccc(Br)s3)n12
InChIInChI=1S/C11H6BrN3OS/c12-9-5-4-8(17-9)11-14-13-10-3-1-2-7(6-16)15(10)11/h1-6H
InChIKeyYFVZUIWRBSWKTQ-UHFFFAOYSA-N
XLogP3.03
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The IUPAC name of 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde (CID 117141112) is 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde is O=Cc1cccc2nnc(-c3ccc(Br)s3)n12.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The InChIKey is YFVZUIWRBSWKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrN3OS/c12-9-5-4-8(17-9)11-14-13-10-3-1-2-7(6-16)15(10)11/h1-6H.
What are the key properties of 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde has a molecular weight of 308.16 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde is sourced from PubChem (CID 117141112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).