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

C8H5BrFN3O — CID 136942077

IUPAC3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C8H5BrFN3O/c9-4-1-2-5(6(10)3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
InChIKeyPLHQJYXWCPTUEM-UHFFFAOYSA-N
MW258.05 g/mol
LogP1.67
Rot. Bonds1

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

3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 136942077) has the molecular formula C8H5BrFN3O and a molecular weight of 258.05 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID136942077
Molecular FormulaC8H5BrFN3O
Molecular Weight258.05 g/mol
Exact Mass256.96
IUPAC Name3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=c1[nH]nc(-c2ccc(Br)cc2F)[nH]1
InChIInChI=1S/C8H5BrFN3O/c9-4-1-2-5(6(10)3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
InChIKeyPLHQJYXWCPTUEM-UHFFFAOYSA-N
XLogP1.67
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.05
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
CID 135418902
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
3-[(4-bromo-2-fluoro-phenyl)methyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 44577724
3-(4-Fluorophenyl)-1H-1,2,4-triazol-5(4H)-one
CID 135519035
5-(4-bromo-3-fluorophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 50853233
3-(2-Fluoro-4-methylphenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 136927934
3-[4-(Trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136999672
3-[2-Fluoro-4-(trifluoromethyl)phenyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 141387664
3-(2-Fluoro-4-iodophenyl)-1,4-dihydro-1,2,4-triazol-5-one
CID 141387671
5-(4-bromo-2-fluorophenyl)-2-propan-2-yl-4H-1,2,4-triazol-3-one
CID 141416376
5-(2-bromo-3-fluorophenyl)-2-methyl-4H-1,2,4-triazol-3-one
CID 166540589

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one (CID 136942077) is 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one is O=c1[nH]nc(-c2ccc(Br)cc2F)[nH]1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is PLHQJYXWCPTUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN3O/c9-4-1-2-5(6(10)3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14).
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one?
3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 258.05 g/mol, XLogP of 1.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 136942077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).