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

C12H9N3O2 — CID 117141106

IUPAC3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
SMILESCc1ccc(-c2nnc3cccc(C=O)n23)o1
InChIInChI=1S/C12H9N3O2/c1-8-5-6-10(17-8)12-14-13-11-4-2-3-9(7-16)15(11)12/h2-7H,1H3
InChIKeyDJPWQRKJYPMNLI-UHFFFAOYSA-N
MW227.22 g/mol
LogP2.11
Rot. Bonds2

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

3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde (PubChem CID 117141106) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
PubChem CID117141106
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde
SMILESCc1ccc(-c2nnc3cccc(C=O)n23)o1
InChIInChI=1S/C12H9N3O2/c1-8-5-6-10(17-8)12-14-13-11-4-2-3-9(7-16)15(11)12/h2-7H,1H3
InChIKeyDJPWQRKJYPMNLI-UHFFFAOYSA-N
XLogP2.11
TPSA60.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 52.11
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-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The IUPAC name of 3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde (CID 117141106) is 3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde.
What is the SMILES notation for 3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The canonical SMILES for 3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde is Cc1ccc(-c2nnc3cccc(C=O)n23)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
The InChIKey is DJPWQRKJYPMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-8-5-6-10(17-8)12-14-13-11-4-2-3-9(7-16)15(11)12/h2-7H,1H3.
What are the key properties of 3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde?
3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde has a molecular weight of 227.22 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-5-carbaldehyde is sourced from PubChem (CID 117141106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).