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

C14H14F3N3O — CID 154663958

IUPAC3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCC(C)=Cc1ccc(C2=NCC(=O)NN2)cc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O/c1-8(2)5-9-3-4-10(6-11(9)14(15,16)17)13-18-7-12(21)19-20-13/h3-6H,7H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyGWBTZBQSNNTOHG-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.51
Rot. Bonds2

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

3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one (PubChem CID 154663958) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
PubChem CID154663958
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCC(C)=Cc1ccc(C2=NCC(=O)NN2)cc1C(F)(F)F
InChIInChI=1S/C14H14F3N3O/c1-8(2)5-9-3-4-10(6-11(9)14(15,16)17)13-18-7-12(21)19-20-13/h3-6H,7H2,1-2H3,(H,18,20)(H,19,21)
InChIKeyGWBTZBQSNNTOHG-UHFFFAOYSA-N
XLogP2.51
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The IUPAC name of 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one (CID 154663958) is 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The canonical SMILES for 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one is CC(C)=Cc1ccc(C2=NCC(=O)NN2)cc1C(F)(F)F.
What is the InChIKey of 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The InChIKey is GWBTZBQSNNTOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c1-8(2)5-9-3-4-10(6-11(9)14(15,16)17)13-18-7-12(21)19-20-13/h3-6H,7H2,1-2H3,(H,18,20)(H,19,21).
What are the key properties of 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one has a molecular weight of 297.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylprop-1-enyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 154663958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).