3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde

C9H5ClFN3O — CID 126525883

IUPAC3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde
SMILESO=Cc1c(-n2ccnn2)ccc(Cl)c1F
InChIInChI=1S/C9H5ClFN3O/c10-7-1-2-8(6(5-15)9(7)11)14-4-3-12-13-14/h1-5H
InChIKeyHFDCHJUKFZPPHP-UHFFFAOYSA-N
MW225.61 g/mol
LogP1.87
Rot. Bonds2

About 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde

3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde (PubChem CID 126525883) has the molecular formula C9H5ClFN3O and a molecular weight of 225.61 g/mol. Its IUPAC name is 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde
PubChem CID126525883
Molecular FormulaC9H5ClFN3O
Molecular Weight225.61 g/mol
Exact Mass225.01
IUPAC Name3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde
SMILESO=Cc1c(-n2ccnn2)ccc(Cl)c1F
InChIInChI=1S/C9H5ClFN3O/c10-7-1-2-8(6(5-15)9(7)11)14-4-3-12-13-14/h1-5H
InChIKeyHFDCHJUKFZPPHP-UHFFFAOYSA-N
XLogP1.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.61
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde?
The IUPAC name of 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde (CID 126525883) is 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde.
What is the SMILES notation for 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde?
The canonical SMILES for 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde is O=Cc1c(-n2ccnn2)ccc(Cl)c1F.
What is the InChIKey of 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde?
The InChIKey is HFDCHJUKFZPPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFN3O/c10-7-1-2-8(6(5-15)9(7)11)14-4-3-12-13-14/h1-5H.
What are the key properties of 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde?
3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde has a molecular weight of 225.61 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-6-(triazol-1-yl)benzaldehyde is sourced from PubChem (CID 126525883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).