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

C14H8BrF3N4O2 — CID 133384808

IUPAC2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde
SMILESCc1cc(Oc2ccc(Br)c(C=O)c2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C14H8BrF3N4O2/c1-7-4-11(24-9-2-3-10(15)8(5-9)6-23)22-13(19-7)20-12(21-22)14(16,17)18/h2-6H,1H3
InChIKeySXGTZHLYEUIWSY-UHFFFAOYSA-N
MW401.14 g/mol
LogP3.82
Rot. Bonds3

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

2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde (PubChem CID 133384808) has the molecular formula C14H8BrF3N4O2 and a molecular weight of 401.14 g/mol. Its IUPAC name is 2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde
PubChem CID133384808
Molecular FormulaC14H8BrF3N4O2
Molecular Weight401.14 g/mol
Exact Mass399.98
IUPAC Name2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde
SMILESCc1cc(Oc2ccc(Br)c(C=O)c2)n2nc(C(F)(F)F)nc2n1
InChIInChI=1S/C14H8BrF3N4O2/c1-7-4-11(24-9-2-3-10(15)8(5-9)6-23)22-13(19-7)20-12(21-22)14(16,17)18/h2-6H,1H3
InChIKeySXGTZHLYEUIWSY-UHFFFAOYSA-N
XLogP3.82
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.14
LogP ≤ 53.82
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-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde?
The IUPAC name of 2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde (CID 133384808) is 2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde is Cc1cc(Oc2ccc(Br)c(C=O)c2)n2nc(C(F)(F)F)nc2n1.
What is the InChIKey of 2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde?
The InChIKey is SXGTZHLYEUIWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N4O2/c1-7-4-11(24-9-2-3-10(15)8(5-9)6-23)22-13(19-7)20-12(21-22)14(16,17)18/h2-6H,1H3.
What are the key properties of 2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde?
2-bromo-5-[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde has a molecular weight of 401.14 g/mol, XLogP of 3.82, 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-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]oxy]benzaldehyde is sourced from PubChem (CID 133384808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).