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

C9H7BrFN3O — CID 107410570

IUPAC4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1cc(Br)ccc1F
InChIInChI=1S/C9H7BrFN3O/c10-7-1-2-8(11)6(3-7)4-14-5-12-13-9(14)15/h1-3,5H,4H2,(H,13,15)
InChIKeyGDQCEBABUGWKHO-UHFFFAOYSA-N
MW272.08 g/mol
LogP1.52
Rot. Bonds2

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

4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (PubChem CID 107410570) has the molecular formula C9H7BrFN3O and a molecular weight of 272.08 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
PubChem CID107410570
Molecular FormulaC9H7BrFN3O
Molecular Weight272.08 g/mol
Exact Mass270.98
IUPAC Name4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
SMILESO=c1[nH]ncn1Cc1cc(Br)ccc1F
InChIInChI=1S/C9H7BrFN3O/c10-7-1-2-8(11)6(3-7)4-14-5-12-13-9(14)15/h1-3,5H,4H2,(H,13,15)
InChIKeyGDQCEBABUGWKHO-UHFFFAOYSA-N
XLogP1.52
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 63812366
5-bromo-3-[(5-bromo-2-fluorophenyl)methyl]pyrimidin-4-one
CID 66309355
5-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 47214230
3-amino-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 55035567
1-[(5-bromo-2-fluorophenyl)methyl]-5-ethylpyrimidine-2,4-dione
CID 66329734
1-[(5-bromo-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 63810493
1-[(5-bromo-2-fluorophenyl)methyl]piperazine-2,6-dione
CID 66063422
2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 115774452
4-bromo-1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-amine
CID 61175428
1-[(5-bromo-2-fluorophenyl)methyl]-2-oxopyridine-3-carbothioamide
CID 107017850
1-[(5-bromo-2-fluorophenyl)methyl]-5-iodo-4-methylpyridin-2-one
CID 79784539
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one (CID 107410570) is 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is O=c1[nH]ncn1Cc1cc(Br)ccc1F.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GDQCEBABUGWKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFN3O/c10-7-1-2-8(11)6(3-7)4-14-5-12-13-9(14)15/h1-3,5H,4H2,(H,13,15).
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one?
4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 272.08 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 107410570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).