2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde

C14H11BrN4O2 — CID 133384756

IUPAC2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
SMILESCc1nc2ncnn2c(Oc2ccc(Br)c(C=O)c2)c1C
InChIInChI=1S/C14H11BrN4O2/c1-8-9(2)18-14-16-7-17-19(14)13(8)21-11-3-4-12(15)10(5-11)6-20/h3-7H,1-2H3
InChIKeyVAEQEJPWGBUOKL-UHFFFAOYSA-N
MW347.17 g/mol
LogP3.11
Rot. Bonds3

About 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde

2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde (PubChem CID 133384756) has the molecular formula C14H11BrN4O2 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
PubChem CID133384756
Molecular FormulaC14H11BrN4O2
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Name2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde
SMILESCc1nc2ncnn2c(Oc2ccc(Br)c(C=O)c2)c1C
InChIInChI=1S/C14H11BrN4O2/c1-8-9(2)18-14-16-7-17-19(14)13(8)21-11-3-4-12(15)10(5-11)6-20/h3-7H,1-2H3
InChIKeyVAEQEJPWGBUOKL-UHFFFAOYSA-N
XLogP3.11
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The IUPAC name of 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde (CID 133384756) is 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde is Cc1nc2ncnn2c(Oc2ccc(Br)c(C=O)c2)c1C.
What is the InChIKey of 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
The InChIKey is VAEQEJPWGBUOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN4O2/c1-8-9(2)18-14-16-7-17-19(14)13(8)21-11-3-4-12(15)10(5-11)6-20/h3-7H,1-2H3.
What are the key properties of 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde?
2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde has a molecular weight of 347.17 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5,6-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]benzaldehyde is sourced from PubChem (CID 133384756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).