3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one

C9H7FN4O — CID 135439673

IUPAC3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(Nc2ccccc2F)[nH]1
InChIInChI=1S/C9H7FN4O/c10-6-3-1-2-4-7(6)12-9-13-8(15)5-11-14-9/h1-5H,(H2,12,13,14,15)
InChIKeyMPKJZKSPUNKYDG-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.05
Rot. Bonds2

About 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one

3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135439673) has the molecular formula C9H7FN4O and a molecular weight of 206.18 g/mol. Its IUPAC name is 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
PubChem CID135439673
Molecular FormulaC9H7FN4O
Molecular Weight206.18 g/mol
Exact Mass206.06
IUPAC Name3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(Nc2ccccc2F)[nH]1
InChIInChI=1S/C9H7FN4O/c10-6-3-1-2-4-7(6)12-9-13-8(15)5-11-14-9/h1-5H,(H2,12,13,14,15)
InChIKeyMPKJZKSPUNKYDG-UHFFFAOYSA-N
XLogP1.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.18
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one (CID 135439673) is 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one is O=c1cnnc(Nc2ccccc2F)[nH]1.
What is the InChIKey of 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is MPKJZKSPUNKYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O/c10-6-3-1-2-4-7(6)12-9-13-8(15)5-11-14-9/h1-5H,(H2,12,13,14,15).
What are the key properties of 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one?
3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 206.18 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135439673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).