2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone

C11H9BrFN3O — CID 88531319

IUPAC2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone
SMILESCn1nnc(-c2ccc(F)cc2)c1C(=O)CBr
InChIInChI=1S/C11H9BrFN3O/c1-16-11(9(17)6-12)10(14-15-16)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3
InChIKeyMBPNXDCGSBUKLZ-UHFFFAOYSA-N
MW298.12 g/mol
LogP2.20
Rot. Bonds3

About 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone

2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone (PubChem CID 88531319) has the molecular formula C11H9BrFN3O and a molecular weight of 298.12 g/mol. Its IUPAC name is 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone
PubChem CID88531319
Molecular FormulaC11H9BrFN3O
Molecular Weight298.12 g/mol
Exact Mass296.99
IUPAC Name2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone
SMILESCn1nnc(-c2ccc(F)cc2)c1C(=O)CBr
InChIInChI=1S/C11H9BrFN3O/c1-16-11(9(17)6-12)10(14-15-16)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3
InChIKeyMBPNXDCGSBUKLZ-UHFFFAOYSA-N
XLogP2.20
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone 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-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone (CID 88531319) is 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone is Cn1nnc(-c2ccc(F)cc2)c1C(=O)CBr.
What is the InChIKey of 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone?
The InChIKey is MBPNXDCGSBUKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O/c1-16-11(9(17)6-12)10(14-15-16)7-2-4-8(13)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone?
2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone has a molecular weight of 298.12 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[5-(4-fluorophenyl)-3-methyltriazol-4-yl]ethanone is sourced from PubChem (CID 88531319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).