5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde

C13H12FN3O — CID 82196547

IUPAC5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccccc2F)c1C1CCC1
InChIInChI=1S/C13H12FN3O/c14-10-6-1-2-7-12(10)17-13(9-4-3-5-9)11(8-18)15-16-17/h1-2,6-9H,3-5H2
InChIKeySNZCTZRBBHHEHL-UHFFFAOYSA-N
MW245.26 g/mol
LogP2.49
Rot. Bonds3

About 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde

5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde (PubChem CID 82196547) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
PubChem CID82196547
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1nnn(-c2ccccc2F)c1C1CCC1
InChIInChI=1S/C13H12FN3O/c14-10-6-1-2-7-12(10)17-13(9-4-3-5-9)11(8-18)15-16-17/h1-2,6-9H,3-5H2
InChIKeySNZCTZRBBHHEHL-UHFFFAOYSA-N
XLogP2.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 52.49
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 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde (CID 82196547) is 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde is O=Cc1nnn(-c2ccccc2F)c1C1CCC1.
What is the InChIKey of 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde?
The InChIKey is SNZCTZRBBHHEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c14-10-6-1-2-7-12(10)17-13(9-4-3-5-9)11(8-18)15-16-17/h1-2,6-9H,3-5H2.
What are the key properties of 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde?
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde has a molecular weight of 245.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 82196547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).