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

C9H7BrFN3O — CID 166540589

IUPAC5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(-c2cccc(F)c2Br)[nH]c1=O
InChIInChI=1S/C9H7BrFN3O/c1-14-9(15)12-8(13-14)5-3-2-4-6(11)7(5)10/h2-4H,1H3,(H,12,13,15)
InChIKeyQIFGJIGDGNMWRZ-UHFFFAOYSA-N
MW272.08 g/mol
LogP1.68
Rot. Bonds1

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

5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one (PubChem CID 166540589) has the molecular formula C9H7BrFN3O and a molecular weight of 272.08 g/mol. Its IUPAC name is 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one
PubChem CID166540589
Molecular FormulaC9H7BrFN3O
Molecular Weight272.08 g/mol
Exact Mass270.98
IUPAC Name5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one
SMILESCn1nc(-c2cccc(F)c2Br)[nH]c1=O
InChIInChI=1S/C9H7BrFN3O/c1-14-9(15)12-8(13-14)5-3-2-4-6(11)7(5)10/h2-4H,1H3,(H,12,13,15)
InChIKeyQIFGJIGDGNMWRZ-UHFFFAOYSA-N
XLogP1.68
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-bromo-3-fluorophenyl)-2-methyl-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

Related Compounds

3H-1,2,4-Triazol-3-one, 1,2-dihydro-2-methyl-5-phenyl-
CID 135418901
3-(3-bromophenyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 4252358
5-(3-Bromophenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one
CID 135485485
2-[(2-Bromo-6-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 84594392
5-(2-fluoro-4-methylphenyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 136927933
5-(4-Bromo-2-fluorophenyl)-2H-1,2,4-triazol-3(4H)-one
CID 136942077
5-(3-Bromophenyl)-2-(4,4-difluorobut-3-enyl)-4-methyl-1,2,4-triazol-3-one
CID 139972588
5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 141416376
2-[(2-Bromo-5-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 53589154
2-[(2-Bromo-4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 55155538
2-[(2-Bromo-4-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 60436421
6-[(2-bromo-5-fluorophenyl)methylamino]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 66281457

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The IUPAC name of 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one (CID 166540589) is 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one.
What is the SMILES notation for 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The canonical SMILES for 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one is Cn1nc(-c2cccc(F)c2Br)[nH]c1=O.
What is the InChIKey of 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one?
The InChIKey is QIFGJIGDGNMWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3O/c1-14-9(15)12-8(13-14)5-3-2-4-6(11)7(5)10/h2-4H,1H3,(H,12,13,15).
What are the key properties of 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one?
5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one has a molecular weight of 272.08 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one is sourced from PubChem (CID 166540589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).