3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one

C15H9F2N3O — CID 135498278

IUPAC3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C15H9F2N3O/c16-11-5-1-9(2-6-11)13-15(21)18-14(20-19-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,20,21)
InChIKeyOHNRXUFEVJLBNO-UHFFFAOYSA-N
MW285.25 g/mol
LogP2.78
Rot. Bonds2

About 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one

3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135498278) has the molecular formula C15H9F2N3O and a molecular weight of 285.25 g/mol. Its IUPAC name is 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one
PubChem CID135498278
Molecular FormulaC15H9F2N3O
Molecular Weight285.25 g/mol
Exact Mass285.07
IUPAC Name3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(-c2ccc(F)cc2)nnc1-c1ccc(F)cc1
InChIInChI=1S/C15H9F2N3O/c16-11-5-1-9(2-6-11)13-15(21)18-14(20-19-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,20,21)
InChIKeyOHNRXUFEVJLBNO-UHFFFAOYSA-N
XLogP2.78
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one (CID 135498278) is 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one is O=c1[nH]c(-c2ccc(F)cc2)nnc1-c1ccc(F)cc1.
What is the InChIKey of 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is OHNRXUFEVJLBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2N3O/c16-11-5-1-9(2-6-11)13-15(21)18-14(20-19-13)10-3-7-12(17)8-4-10/h1-8H,(H,18,20,21).
What are the key properties of 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 285.25 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-fluorophenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135498278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).