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

C16H13FN4O — CID 135582178

IUPAC6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccccc2F)nnc1Cc1ccccc1
InChIInChI=1S/C16H13FN4O/c17-12-8-4-5-9-13(12)18-16-19-15(22)14(20-21-16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyXSYJWRLAPHFECJ-UHFFFAOYSA-N
MW296.31 g/mol
LogP2.64
Rot. Bonds4

About 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one

6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one (PubChem CID 135582178) has the molecular formula C16H13FN4O and a molecular weight of 296.31 g/mol. Its IUPAC name is 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
PubChem CID135582178
Molecular FormulaC16H13FN4O
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one
SMILESO=c1[nH]c(Nc2ccccc2F)nnc1Cc1ccccc1
InChIInChI=1S/C16H13FN4O/c17-12-8-4-5-9-13(12)18-16-19-15(22)14(20-21-16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19,21,22)
InChIKeyXSYJWRLAPHFECJ-UHFFFAOYSA-N
XLogP2.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-anilinoanilino)-6-benzyl-4H-1,2,4-triazin-5-one
CID 135594235
6-benzyl-3-hydrazinyl-4H-1,2,4-triazin-5-one
CID 135408009
6-benzyl-3-(5-chloro-2-methoxyanilino)-4H-1,2,4-triazin-5-one
CID 135561041
3-(2,5-difluoroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 136779320
6-benzyl-3-[4-(pyrrolidin-1-ylmethyl)anilino]-4H-1,2,4-triazin-5-one
CID 136683658
6-benzyl-3-[[(1S)-1-phenylethyl]amino]-4H-1,2,4-triazin-5-one
CID 135774769
3-(2-chloroanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135582129
6-benzyl-3-(furan-2-ylmethylamino)-4H-1,2,4-triazin-5-one
CID 135510455
6-benzyl-3-[2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135456443
3-(2-ethylanilino)-6-(furan-2-ylmethyl)-4H-1,2,4-triazin-5-one
CID 135721958
6-benzyl-3-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135544495
6-benzyl-3-(2-but-1-enylhydrazinyl)-4H-1,2,4-triazin-5-one
CID 135682730

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one?
The IUPAC name of 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one (CID 135582178) is 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one?
The canonical SMILES for 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one is O=c1[nH]c(Nc2ccccc2F)nnc1Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one?
The InChIKey is XSYJWRLAPHFECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O/c17-12-8-4-5-9-13(12)18-16-19-15(22)14(20-21-16)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,18,19,21,22).
What are the key properties of 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one?
6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one has a molecular weight of 296.31 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(2-fluoroanilino)-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135582178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).