3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde

C12H9N3OS — CID 117138683

IUPAC3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
SMILESO=Cc1ccc2nnc(Cc3cccs3)n2c1
InChIInChI=1S/C12H9N3OS/c16-8-9-3-4-11-13-14-12(15(11)7-9)6-10-2-1-5-17-10/h1-5,7-8H,6H2
InChIKeyBHQROLBCRQMMOU-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.19
Rot. Bonds3

About 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde

3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde (PubChem CID 117138683) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde.

Molecular Properties

Compound Name3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
PubChem CID117138683
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
SMILESO=Cc1ccc2nnc(Cc3cccs3)n2c1
InChIInChI=1S/C12H9N3OS/c16-8-9-3-4-11-13-14-12(15(11)7-9)6-10-2-1-5-17-10/h1-5,7-8H,6H2
InChIKeyBHQROLBCRQMMOU-UHFFFAOYSA-N
XLogP2.19
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
CID 117138682
3-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
CID 117138638
3-[(2-bromophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
CID 117138632
2-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridine-6-carbaldehyde
CID 115003847
7-chloro-3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-c]pyrimidine
CID 43144497
5-methyl-3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 82061343
3-(thiophen-2-ylmethyl)benzaldehyde
CID 154360412
3-(oxolan-3-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde
CID 117138448
3-(thiophen-2-ylmethyl)imidazo[1,5-a]pyridine-5-carbaldehyde
CID 117141200
N-(thiophen-2-ylmethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 28656331
3-(thiophen-2-ylmethyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 82048181
2-(6-fluoro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)acetaldehyde
CID 166537867

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde?
The IUPAC name of 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde (CID 117138683) is 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde.
What is the SMILES notation for 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde?
The canonical SMILES for 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde is O=Cc1ccc2nnc(Cc3cccs3)n2c1.
What is the InChIKey of 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde?
The InChIKey is BHQROLBCRQMMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c16-8-9-3-4-11-13-14-12(15(11)7-9)6-10-2-1-5-17-10/h1-5,7-8H,6H2.
What are the key properties of 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde?
3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde has a molecular weight of 243.29 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbaldehyde is sourced from PubChem (CID 117138683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).