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

C9H6FN3O — CID 135516494

IUPAC6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]cnnc1-c1ccc(F)cc1
InChIInChI=1S/C9H6FN3O/c10-7-3-1-6(2-4-7)8-9(14)11-5-12-13-8/h1-5H,(H,11,12,14)
InChIKeyKOKJDQJFHNECBP-UHFFFAOYSA-N
MW191.16 g/mol
LogP0.97
Rot. Bonds1

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

6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one (PubChem CID 135516494) has the molecular formula C9H6FN3O and a molecular weight of 191.16 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
PubChem CID135516494
Molecular FormulaC9H6FN3O
Molecular Weight191.16 g/mol
Exact Mass191.05
IUPAC Name6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]cnnc1-c1ccc(F)cc1
InChIInChI=1S/C9H6FN3O/c10-7-3-1-6(2-4-7)8-9(14)11-5-12-13-8/h1-5H,(H,11,12,14)
InChIKeyKOKJDQJFHNECBP-UHFFFAOYSA-N
XLogP0.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one (CID 135516494) is 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one is O=c1[nH]cnnc1-c1ccc(F)cc1.
What is the InChIKey of 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
The InChIKey is KOKJDQJFHNECBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O/c10-7-3-1-6(2-4-7)8-9(14)11-5-12-13-8/h1-5H,(H,11,12,14).
What are the key properties of 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one?
6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one has a molecular weight of 191.16 g/mol, XLogP of 0.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135516494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).