5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C12H9FN4O — CID 94076789

IUPAC5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2n[nH]c(=O)n2c(-c2cccc(F)c2)n1
InChIInChI=1S/C12H9FN4O/c1-7-5-10-15-16-12(18)17(10)11(14-7)8-3-2-4-9(13)6-8/h2-6H,1H3,(H,16,18)
InChIKeyQHPRLAUTDFGCNE-UHFFFAOYSA-N
MW244.23 g/mol
LogP1.53
Rot. Bonds1

About 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 94076789) has the molecular formula C12H9FN4O and a molecular weight of 244.23 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID94076789
Molecular FormulaC12H9FN4O
Molecular Weight244.23 g/mol
Exact Mass244.08
IUPAC Name5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc2n[nH]c(=O)n2c(-c2cccc(F)c2)n1
InChIInChI=1S/C12H9FN4O/c1-7-5-10-15-16-12(18)17(10)11(14-7)8-3-2-4-9(13)6-8/h2-6H,1H3,(H,16,18)
InChIKeyQHPRLAUTDFGCNE-UHFFFAOYSA-N
XLogP1.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.23
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 94076789) is 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc2n[nH]c(=O)n2c(-c2cccc(F)c2)n1.
What is the InChIKey of 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is QHPRLAUTDFGCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN4O/c1-7-5-10-15-16-12(18)17(10)11(14-7)8-3-2-4-9(13)6-8/h2-6H,1H3,(H,16,18).
What are the key properties of 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 244.23 g/mol, XLogP of 1.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-7-methyl-2H-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 94076789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).