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

C19H19FN4O — CID 135561034

IUPAC3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C19H19FN4O/c1-12(2)14-5-3-13(4-6-14)11-17-18(25)22-19(24-23-17)21-16-9-7-15(20)8-10-16/h3-10,12H,11H2,1-2H3,(H2,21,22,24,25)
InChIKeyCDOJBQSIDSRYHL-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.76
Rot. Bonds5

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

3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (PubChem CID 135561034) has the molecular formula C19H19FN4O and a molecular weight of 338.39 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.

Molecular Properties

Compound Name3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
PubChem CID135561034
Molecular FormulaC19H19FN4O
Molecular Weight338.39 g/mol
Exact Mass338.15
IUPAC Name3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one
SMILESCC(C)c1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1
InChIInChI=1S/C19H19FN4O/c1-12(2)14-5-3-13(4-6-14)11-17-18(25)22-19(24-23-17)21-16-9-7-15(20)8-10-16/h3-10,12H,11H2,1-2H3,(H2,21,22,24,25)
InChIKeyCDOJBQSIDSRYHL-UHFFFAOYSA-N
XLogP3.76
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The IUPAC name of 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one (CID 135561034) is 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one.
What is the SMILES notation for 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The canonical SMILES for 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is CC(C)c1ccc(Cc2nnc(Nc3ccc(F)cc3)[nH]c2=O)cc1.
What is the InChIKey of 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
The InChIKey is CDOJBQSIDSRYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O/c1-12(2)14-5-3-13(4-6-14)11-17-18(25)22-19(24-23-17)21-16-9-7-15(20)8-10-16/h3-10,12H,11H2,1-2H3,(H2,21,22,24,25).
What are the key properties of 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one?
3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one has a molecular weight of 338.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-6-[(4-propan-2-ylphenyl)methyl]-4H-1,2,4-triazin-5-one is sourced from PubChem (CID 135561034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).