5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one

C11H11BrFN3O — CID 141416376

IUPAC5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(-c2ccc(Br)cc2F)[nH]c1=O
InChIInChI=1S/C11H11BrFN3O/c1-6(2)16-11(17)14-10(15-16)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3,(H,14,15,17)
InChIKeyRHAMRZNOJCVDGQ-UHFFFAOYSA-N
MW300.13 g/mol
LogP2.72
Rot. Bonds2

About 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one

5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one (PubChem CID 141416376) has the molecular formula C11H11BrFN3O and a molecular weight of 300.13 g/mol. Its IUPAC name is 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
PubChem CID141416376
Molecular FormulaC11H11BrFN3O
Molecular Weight300.13 g/mol
Exact Mass299.01
IUPAC Name5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
SMILESCC(C)n1nc(-c2ccc(Br)cc2F)[nH]c1=O
InChIInChI=1S/C11H11BrFN3O/c1-6(2)16-11(17)14-10(15-16)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3,(H,14,15,17)
InChIKeyRHAMRZNOJCVDGQ-UHFFFAOYSA-N
XLogP2.72
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one 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 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one (CID 141416376) is 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one is CC(C)n1nc(-c2ccc(Br)cc2F)[nH]c1=O.
What is the InChIKey of 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
The InChIKey is RHAMRZNOJCVDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O/c1-6(2)16-11(17)14-10(15-16)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3,(H,14,15,17).
What are the key properties of 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one?
5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one has a molecular weight of 300.13 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 141416376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).