1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde

C9H5BrFN3O — CID 104781894

IUPAC1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C9H5BrFN3O/c10-8-3-7(1-2-9(8)11)14-4-6(5-15)12-13-14/h1-5H
InChIKeyQNABGVGHOJNAHL-UHFFFAOYSA-N
MW270.06 g/mol
LogP1.98
Rot. Bonds2

About 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde

1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde (PubChem CID 104781894) has the molecular formula C9H5BrFN3O and a molecular weight of 270.06 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde
PubChem CID104781894
Molecular FormulaC9H5BrFN3O
Molecular Weight270.06 g/mol
Exact Mass268.96
IUPAC Name1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ccc(F)c(Br)c2)nn1
InChIInChI=1S/C9H5BrFN3O/c10-8-3-7(1-2-9(8)11)14-4-6(5-15)12-13-14/h1-5H
InChIKeyQNABGVGHOJNAHL-UHFFFAOYSA-N
XLogP1.98
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.06
LogP ≤ 51.98
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 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde (CID 104781894) is 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde is O=Cc1cn(-c2ccc(F)c(Br)c2)nn1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde?
The InChIKey is QNABGVGHOJNAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrFN3O/c10-8-3-7(1-2-9(8)11)14-4-6(5-15)12-13-14/h1-5H.
What are the key properties of 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde?
1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde has a molecular weight of 270.06 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)triazole-4-carbaldehyde is sourced from PubChem (CID 104781894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).