3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

C17H15FN4O2 — CID 135538284

IUPAC3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C17H15FN4O2/c1-24-14-8-2-11(3-9-14)10-15-16(23)20-17(22-21-15)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H2,19,20,22,23)
InChIKeyJNDXGDMLTIMGPI-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.65
Rot. Bonds5

About 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one

3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135538284) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135538284
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCOc1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C17H15FN4O2/c1-24-14-8-2-11(3-9-14)10-15-16(23)20-17(22-21-15)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H2,19,20,22,23)
InChIKeyJNDXGDMLTIMGPI-UHFFFAOYSA-N
XLogP2.65
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135538284) is 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is COc1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1.
What is the InChIKey of 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is JNDXGDMLTIMGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-24-14-8-2-11(3-9-14)10-15-16(23)20-17(22-21-15)19-13-6-4-12(18)5-7-13/h2-9H,10H2,1H3,(H2,19,20,22,23).
What are the key properties of 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 326.33 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-6-[(4-methoxyphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135538284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).