1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde

C8H4ClFN4O — CID 172615873

IUPAC1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccnc(Cl)c2F)nn1
InChIInChI=1S/C8H4ClFN4O/c9-8-7(10)6(1-2-11-8)14-3-5(4-15)12-13-14/h1-4H
InChIKeyIAUQCZLIXIABAS-UHFFFAOYSA-N
MW226.60 g/mol
LogP1.27
Rot. Bonds2

About 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde

1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde (PubChem CID 172615873) has the molecular formula C8H4ClFN4O and a molecular weight of 226.60 g/mol. Its IUPAC name is 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde
PubChem CID172615873
Molecular FormulaC8H4ClFN4O
Molecular Weight226.60 g/mol
Exact Mass226.01
IUPAC Name1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccnc(Cl)c2F)nn1
InChIInChI=1S/C8H4ClFN4O/c9-8-7(10)6(1-2-11-8)14-3-5(4-15)12-13-14/h1-4H
InChIKeyIAUQCZLIXIABAS-UHFFFAOYSA-N
XLogP1.27
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.60
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde (CID 172615873) is 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde is O=Cc1cn(-c2ccnc(Cl)c2F)nn1.
What is the InChIKey of 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde?
The InChIKey is IAUQCZLIXIABAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN4O/c9-8-7(10)6(1-2-11-8)14-3-5(4-15)12-13-14/h1-4H.
What are the key properties of 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde?
1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde has a molecular weight of 226.60 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluoro-4-pyridinyl)triazole-4-carbaldehyde is sourced from PubChem (CID 172615873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).