2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde

C13H6BrF3N4O2 — CID 133384833

IUPAC2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde
SMILESO=Cc1cc(Oc2cc(C(F)(F)F)nc3ncnn23)ccc1Br
InChIInChI=1S/C13H6BrF3N4O2/c14-9-2-1-8(3-7(9)5-22)23-11-4-10(13(15,16)17)20-12-18-6-19-21(11)12/h1-6H
InChIKeyFKQOWTNHCJKZEQ-UHFFFAOYSA-N
MW387.12 g/mol
LogP3.51
Rot. Bonds3

About 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde

2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde (PubChem CID 133384833) has the molecular formula C13H6BrF3N4O2 and a molecular weight of 387.12 g/mol. Its IUPAC name is 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde
PubChem CID133384833
Molecular FormulaC13H6BrF3N4O2
Molecular Weight387.12 g/mol
Exact Mass385.96
IUPAC Name2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde
SMILESO=Cc1cc(Oc2cc(C(F)(F)F)nc3ncnn23)ccc1Br
InChIInChI=1S/C13H6BrF3N4O2/c14-9-2-1-8(3-7(9)5-22)23-11-4-10(13(15,16)17)20-12-18-6-19-21(11)12/h1-6H
InChIKeyFKQOWTNHCJKZEQ-UHFFFAOYSA-N
XLogP3.51
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.12
LogP ≤ 53.51
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-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde?
The IUPAC name of 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde (CID 133384833) is 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde is O=Cc1cc(Oc2cc(C(F)(F)F)nc3ncnn23)ccc1Br.
What is the InChIKey of 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde?
The InChIKey is FKQOWTNHCJKZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N4O2/c14-9-2-1-8(3-7(9)5-22)23-11-4-10(13(15,16)17)20-12-18-6-19-21(11)12/h1-6H.
What are the key properties of 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde?
2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde has a molecular weight of 387.12 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde is sourced from PubChem (CID 133384833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).