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

C10H9BrFN3O — CID 115774452

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2cc(Br)ccc2F)c1=O
InChIInChI=1S/C10H9BrFN3O/c1-14-6-13-15(10(14)16)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3
InChIKeyGDNISYPHNYSARD-UHFFFAOYSA-N
MW286.10 g/mol
LogP1.53
Rot. Bonds2

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

2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (PubChem CID 115774452) has the molecular formula C10H9BrFN3O and a molecular weight of 286.10 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
PubChem CID115774452
Molecular FormulaC10H9BrFN3O
Molecular Weight286.10 g/mol
Exact Mass284.99
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
SMILESCn1cnn(Cc2cc(Br)ccc2F)c1=O
InChIInChI=1S/C10H9BrFN3O/c1-14-6-13-15(10(14)16)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3
InChIKeyGDNISYPHNYSARD-UHFFFAOYSA-N
XLogP1.53
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.10
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chloro-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one
CID 114859585
4-methyl-2-[(2-methylphenyl)methyl]-1,2,4-triazol-3-one
CID 115774450
3-[(5-bromo-2-fluorophenyl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazol-2-one
CID 47449005
1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
CID 47214236
4-[(5-bromo-2-fluorophenyl)methyl]-1H-1,2,4-triazol-5-one
CID 107410570
[1-[(5-bromo-2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 43647471
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
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
3-[(5-bromo-2-fluorophenyl)methyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 47448978
1-[(5-bromo-2-fluorophenyl)methyl]piperazine-2,6-dione
CID 66063422

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one (CID 115774452) is 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is Cn1cnn(Cc2cc(Br)ccc2F)c1=O.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
The InChIKey is GDNISYPHNYSARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3O/c1-14-6-13-15(10(14)16)5-7-4-8(11)2-3-9(7)12/h2-4,6H,5H2,1H3.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one?
2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one has a molecular weight of 286.10 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 115774452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).