2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine

C13H8BrFN4 — CID 167494986

IUPAC2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1cccc(-n2cnnc2-c2cccc(Br)n2)c1
InChIInChI=1S/C13H8BrFN4/c14-12-6-2-5-11(17-12)13-18-16-8-19(13)10-4-1-3-9(15)7-10/h1-8H
InChIKeyOTZIWUZIBHEBFE-UHFFFAOYSA-N
MW319.14 g/mol
LogP3.23
Rot. Bonds2

About 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine

2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine (PubChem CID 167494986) has the molecular formula C13H8BrFN4 and a molecular weight of 319.14 g/mol. Its IUPAC name is 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
PubChem CID167494986
Molecular FormulaC13H8BrFN4
Molecular Weight319.14 g/mol
Exact Mass317.99
IUPAC Name2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine
SMILESFc1cccc(-n2cnnc2-c2cccc(Br)n2)c1
InChIInChI=1S/C13H8BrFN4/c14-12-6-2-5-11(17-12)13-18-16-8-19(13)10-4-1-3-9(15)7-10/h1-8H
InChIKeyOTZIWUZIBHEBFE-UHFFFAOYSA-N
XLogP3.23
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.14
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine 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-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine (CID 167494986) is 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine is Fc1cccc(-n2cnnc2-c2cccc(Br)n2)c1.
What is the InChIKey of 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
The InChIKey is OTZIWUZIBHEBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrFN4/c14-12-6-2-5-11(17-12)13-18-16-8-19(13)10-4-1-3-9(15)7-10/h1-8H.
What are the key properties of 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine?
2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine has a molecular weight of 319.14 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[4-(3-fluorophenyl)-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 167494986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).