6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one

C10H7F4N3O — CID 154663985

IUPAC6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESO=C1NCC(c2ccc(F)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C10H7F4N3O/c11-7-2-1-5(3-6(7)10(12,13)14)8-4-15-9(18)17-16-8/h1-3H,4H2,(H2,15,17,18)
InChIKeyJLUYTLYFHVGJHS-UHFFFAOYSA-N
MW261.18 g/mol
LogP1.86
Rot. Bonds1

About 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one

6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one (PubChem CID 154663985) has the molecular formula C10H7F4N3O and a molecular weight of 261.18 g/mol. Its IUPAC name is 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one.

Molecular Properties

Compound Name6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
PubChem CID154663985
Molecular FormulaC10H7F4N3O
Molecular Weight261.18 g/mol
Exact Mass261.05
IUPAC Name6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one
SMILESO=C1NCC(c2ccc(F)c(C(F)(F)F)c2)=NN1
InChIInChI=1S/C10H7F4N3O/c11-7-2-1-5(3-6(7)10(12,13)14)8-4-15-9(18)17-16-8/h1-3H,4H2,(H2,15,17,18)
InChIKeyJLUYTLYFHVGJHS-UHFFFAOYSA-N
XLogP1.86
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.18
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrimidin-2-one
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CID 67154935
5-[4-fluoro-3-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indole
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(4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 171252694
5-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methyl-1H-pyridin-2-one
CID 107290813
4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222
2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methylpyrimidine
CID 21025867
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137463003
(4R)-3-[4-[4-fluoro-3-(trifluoromethyl)anilino]phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 171679016
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CID 107290133
4-(3-chlorophenyl)-1-fluoro-2-(trifluoromethyl)benzene
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2-fluoro-4-[4-fluoro-3-(trifluoromethyl)phenyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The IUPAC name of 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one (CID 154663985) is 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one.
What is the SMILES notation for 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The canonical SMILES for 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one is O=C1NCC(c2ccc(F)c(C(F)(F)F)c2)=NN1.
What is the InChIKey of 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
The InChIKey is JLUYTLYFHVGJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N3O/c11-7-2-1-5(3-6(7)10(12,13)14)8-4-15-9(18)17-16-8/h1-3H,4H2,(H2,15,17,18).
What are the key properties of 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one?
6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one has a molecular weight of 261.18 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-fluoro-3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,2,4-triazin-3-one is sourced from PubChem (CID 154663985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).