6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C6H4BrClN4 — CID 131420529

IUPAC6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClCc1nc2ncc(Br)cn2n1
InChIInChI=1S/C6H4BrClN4/c7-4-2-9-6-10-5(1-8)11-12(6)3-4/h2-3H,1H2
InChIKeyYFYRIUGUAOWWDU-UHFFFAOYSA-N
MW247.48 g/mol
LogP1.63
Rot. Bonds1

About 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 131420529) has the molecular formula C6H4BrClN4 and a molecular weight of 247.48 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID131420529
Molecular FormulaC6H4BrClN4
Molecular Weight247.48 g/mol
Exact Mass245.93
IUPAC Name6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESClCc1nc2ncc(Br)cn2n1
InChIInChI=1S/C6H4BrClN4/c7-4-2-9-6-10-5(1-8)11-12(6)3-4/h2-3H,1H2
InChIKeyYFYRIUGUAOWWDU-UHFFFAOYSA-N
XLogP1.63
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.48
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 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 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 131420529) is 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is ClCc1nc2ncc(Br)cn2n1.
What is the InChIKey of 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is YFYRIUGUAOWWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClN4/c7-4-2-9-6-10-5(1-8)11-12(6)3-4/h2-3H,1H2.
What are the key properties of 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 247.48 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 131420529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).