7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

C13H12FN5O — CID 46861051

IUPAC7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccc(Nc2cc(C)n3c(=O)[nH]nc3n2)cc1F
InChIInChI=1S/C13H12FN5O/c1-7-3-4-9(6-10(7)14)15-11-5-8(2)19-12(16-11)17-18-13(19)20/h3-6H,1-2H3,(H,18,20)(H,15,16,17)
InChIKeyHLQRFBNUZGANJH-UHFFFAOYSA-N
MW273.27 g/mol
LogP1.92
Rot. Bonds2

About 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one

7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (PubChem CID 46861051) has the molecular formula C13H12FN5O and a molecular weight of 273.27 g/mol. Its IUPAC name is 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.

Molecular Properties

Compound Name7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
PubChem CID46861051
Molecular FormulaC13H12FN5O
Molecular Weight273.27 g/mol
Exact Mass273.10
IUPAC Name7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
SMILESCc1ccc(Nc2cc(C)n3c(=O)[nH]nc3n2)cc1F
InChIInChI=1S/C13H12FN5O/c1-7-3-4-9(6-10(7)14)15-11-5-8(2)19-12(16-11)17-18-13(19)20/h3-6H,1-2H3,(H,18,20)(H,15,16,17)
InChIKeyHLQRFBNUZGANJH-UHFFFAOYSA-N
XLogP1.92
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.27
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The IUPAC name of 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one (CID 46861051) is 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one.
What is the SMILES notation for 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The canonical SMILES for 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is Cc1ccc(Nc2cc(C)n3c(=O)[nH]nc3n2)cc1F.
What is the InChIKey of 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
The InChIKey is HLQRFBNUZGANJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5O/c1-7-3-4-9(6-10(7)14)15-11-5-8(2)19-12(16-11)17-18-13(19)20/h3-6H,1-2H3,(H,18,20)(H,15,16,17).
What are the key properties of 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one?
7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one has a molecular weight of 273.27 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluoro-4-methylanilino)-5-methyl-2H-[1,2,4]triazolo[4,3-a]pyrimidin-3-one is sourced from PubChem (CID 46861051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).