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

C12H13FN4O — CID 135561209

IUPAC3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H13FN4O/c1-2-14-12-15-11(18)10(16-17-12)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H2,14,15,17,18)
InChIKeyLUAAQVHNJCDHSI-UHFFFAOYSA-N
MW248.26 g/mol
LogP1.33
Rot. Bonds4

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

3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561209) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561209
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1
InChIInChI=1S/C12H13FN4O/c1-2-14-12-15-11(18)10(16-17-12)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H2,14,15,17,18)
InChIKeyLUAAQVHNJCDHSI-UHFFFAOYSA-N
XLogP1.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561209) is 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is CCNc1nnc(Cc2ccc(F)cc2)c(=O)[nH]1.
What is the InChIKey of 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is LUAAQVHNJCDHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-2-14-12-15-11(18)10(16-17-12)7-8-3-5-9(13)6-4-8/h3-6H,2,7H2,1H3,(H2,14,15,17,18).
What are the key properties of 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 248.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-6-[(4-fluorophenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).