3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one

C11H11F2N3O — CID 110455891

IUPAC3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCC1N=C(Cc2ccc(F)cc2F)NNC1=O
InChIInChI=1S/C11H11F2N3O/c1-6-11(17)16-15-10(14-6)4-7-2-3-8(12)5-9(7)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyKFVPKNNLDMCBJM-UHFFFAOYSA-N
MW239.22 g/mol
LogP0.93
Rot. Bonds2

About 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one

3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one (PubChem CID 110455891) has the molecular formula C11H11F2N3O and a molecular weight of 239.22 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one
PubChem CID110455891
Molecular FormulaC11H11F2N3O
Molecular Weight239.22 g/mol
Exact Mass239.09
IUPAC Name3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCC1N=C(Cc2ccc(F)cc2F)NNC1=O
InChIInChI=1S/C11H11F2N3O/c1-6-11(17)16-15-10(14-6)4-7-2-3-8(12)5-9(7)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17)
InChIKeyKFVPKNNLDMCBJM-UHFFFAOYSA-N
XLogP0.93
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-difluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68568526
4-cyclopentyl-2-[(2,4-difluorophenyl)methyl]-1H-pyrimidin-6-one
CID 136729559
1-[(2,4-difluorophenyl)methyl]-5-methyl-1,3-diazinane-2,4-dione
CID 77073122
1-(2-ethyl-5-fluorophenyl)-N-methylmethanamine
CID 84765258
4-[(2,4-difluorophenyl)methyl]-2-methyl-1H-pyrrole
CID 90396848
3-[(2,4-difluorophenyl)methyl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 166452083
4-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-2H-pyrimidin-1-yl]-3,5-difluoro-N,N-dimethylaniline
CID 141127745
3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382899
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CID 69132615
2-[(2,4-difluorophenyl)methyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 113385070
N-[2-[(2,4-difluorophenyl)methylamino]ethyl]acetamide
CID 28684424
5-[(2,4-difluorophenyl)methyl]-6-(4-methylcyclohexyl)-2-sulfanylidene-1H-pyrimidin-4-one
CID 163462977

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one (CID 110455891) is 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one is CC1N=C(Cc2ccc(F)cc2F)NNC1=O.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one?
The InChIKey is KFVPKNNLDMCBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O/c1-6-11(17)16-15-10(14-6)4-7-2-3-8(12)5-9(7)13/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one?
3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one has a molecular weight of 239.22 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-5-methyl-2,5-dihydro-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 110455891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).