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

C9H7FN4O — CID 135433267

IUPAC3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(Nc2ccc(F)cc2)[nH]1
InChIInChI=1S/C9H7FN4O/c10-6-1-3-7(4-2-6)12-9-13-8(15)5-11-14-9/h1-5H,(H2,12,13,14,15)
InChIKeyJBFARSKMUTUTQO-UHFFFAOYSA-N
MW206.18 g/mol
LogP1.05
Rot. Bonds2

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

3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135433267) has the molecular formula C9H7FN4O and a molecular weight of 206.18 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one
PubChem CID135433267
Molecular FormulaC9H7FN4O
Molecular Weight206.18 g/mol
Exact Mass206.06
IUPAC Name3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESO=c1cnnc(Nc2ccc(F)cc2)[nH]1
InChIInChI=1S/C9H7FN4O/c10-6-1-3-7(4-2-6)12-9-13-8(15)5-11-14-9/h1-5H,(H2,12,13,14,15)
InChIKeyJBFARSKMUTUTQO-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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Related Compounds

3-(Phenylamino)-1,2,4-triazin-5-ol
CID 135439726
4-Phenylaminocytosine
CID 296865
3-[(4-anilinophenyl)amino]-1,2,4-triazin-5(4H)-one
CID 135455166
3-((2-fluorophenyl)amino)-1,2,4-triazin-5(4H)-one
CID 135439673
2-[(3-fluorophenyl)amino]-6-methylpyrimidin-4(3H)-one
CID 135459606
1-(4-fluorophenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135452283
2-[(2-fluorophenyl)amino]-6-propylpyrimidin-4(3H)-one
CID 135567364
3-((3-(trifluoromethyl)phenyl)amino)-1,2,4-triazin-5(4H)-one
CID 135445444
1-(3-fluorophenyl)-3-(6-oxo-4,5-dihydro-1H-pyrimidin-2-yl)urea
CID 70687684
3-((3-fluorophenyl)amino)-1,2,4-triazin-5(4H)-one
CID 135433260
3-{[4-(Dimethylamino)phenyl]amino}-1,2,4-triazin-5-ol
CID 135652640
(3E)-1-(3-fluorophenyl)-3-(1-methyl-4-oxo-1,3-diazinan-2-ylidene)urea
CID 136254202

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one (CID 135433267) is 3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one is O=c1cnnc(Nc2ccc(F)cc2)[nH]1.
What is the InChIKey of 3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is JBFARSKMUTUTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN4O/c10-6-1-3-7(4-2-6)12-9-13-8(15)5-11-14-9/h1-5H,(H2,12,13,14,15).
What are the key properties of 3-(4-fluoroanilino)-4H-1,2,4-triazin-5-one?
3-(4-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-(4-fluoroanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135433267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).