2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde

C8H5F2N5O — CID 155249350

IUPAC2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccnc(C(F)F)n2)n1
InChIInChI=1S/C8H5F2N5O/c9-7(10)8-11-2-1-6(13-8)15-12-3-5(4-16)14-15/h1-4,7H
InChIKeyAAYKCRNDUZHENC-UHFFFAOYSA-N
MW225.16 g/mol
LogP0.81
Rot. Bonds3

About 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde

2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde (PubChem CID 155249350) has the molecular formula C8H5F2N5O and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde
PubChem CID155249350
Molecular FormulaC8H5F2N5O
Molecular Weight225.16 g/mol
Exact Mass225.05
IUPAC Name2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde
SMILESO=Cc1cnn(-c2ccnc(C(F)F)n2)n1
InChIInChI=1S/C8H5F2N5O/c9-7(10)8-11-2-1-6(13-8)15-12-3-5(4-16)14-15/h1-4,7H
InChIKeyAAYKCRNDUZHENC-UHFFFAOYSA-N
XLogP0.81
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde?
The IUPAC name of 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde (CID 155249350) is 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde.
What is the SMILES notation for 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde?
The canonical SMILES for 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde is O=Cc1cnn(-c2ccnc(C(F)F)n2)n1.
What is the InChIKey of 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde?
The InChIKey is AAYKCRNDUZHENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2N5O/c9-7(10)8-11-2-1-6(13-8)15-12-3-5(4-16)14-15/h1-4,7H.
What are the key properties of 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde?
2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde has a molecular weight of 225.16 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)pyrimidin-4-yl]triazole-4-carbaldehyde is sourced from PubChem (CID 155249350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).