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

C17H13F4N3O — CID 154663952

IUPAC3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCc1ccc(-c2ccc(C3=NCC(=O)NN3)cc2C(F)(F)F)cc1F
InChIInChI=1S/C17H13F4N3O/c1-9-2-3-10(7-14(9)18)12-5-4-11(6-13(12)17(19,20)21)16-22-8-15(25)23-24-16/h2-7H,8H2,1H3,(H,22,24)(H,23,25)
InChIKeySAFHSSTZTIRWCE-UHFFFAOYSA-N
MW351.30 g/mol
LogP3.20
Rot. Bonds2

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

3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one (PubChem CID 154663952) has the molecular formula C17H13F4N3O and a molecular weight of 351.30 g/mol. Its IUPAC name is 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one.

Molecular Properties

Compound Name3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
PubChem CID154663952
Molecular FormulaC17H13F4N3O
Molecular Weight351.30 g/mol
Exact Mass351.10
IUPAC Name3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one
SMILESCc1ccc(-c2ccc(C3=NCC(=O)NN3)cc2C(F)(F)F)cc1F
InChIInChI=1S/C17H13F4N3O/c1-9-2-3-10(7-14(9)18)12-5-4-11(6-13(12)17(19,20)21)16-22-8-15(25)23-24-16/h2-7H,8H2,1H3,(H,22,24)(H,23,25)
InChIKeySAFHSSTZTIRWCE-UHFFFAOYSA-N
XLogP3.20
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.30
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The IUPAC name of 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one (CID 154663952) is 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one.
What is the SMILES notation for 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The canonical SMILES for 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one is Cc1ccc(-c2ccc(C3=NCC(=O)NN3)cc2C(F)(F)F)cc1F.
What is the InChIKey of 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
The InChIKey is SAFHSSTZTIRWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3O/c1-9-2-3-10(7-14(9)18)12-5-4-11(6-13(12)17(19,20)21)16-22-8-15(25)23-24-16/h2-7H,8H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one?
3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one has a molecular weight of 351.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-fluoro-4-methylphenyl)-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-1,2,4-triazin-6-one is sourced from PubChem (CID 154663952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).