N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide

C13H9ClFN5O2 — CID 6460680

IUPACN-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide
SMILESCc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H9ClFN5O2/c1-6-9(14)11(22)20-13(16-6)18-12(19-20)17-10(21)7-4-2-3-5-8(7)15/h2-5H,1H3,(H2,16,17,18,19,21)
InChIKeyPRBAMHBLJANONB-UHFFFAOYSA-N
MW321.70 g/mol
LogP1.77
Rot. Bonds2

About N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide

N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide (PubChem CID 6460680) has the molecular formula C13H9ClFN5O2 and a molecular weight of 321.70 g/mol. Its IUPAC name is N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide
PubChem CID6460680
Molecular FormulaC13H9ClFN5O2
Molecular Weight321.70 g/mol
Exact Mass321.04
IUPAC NameN-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide
SMILESCc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1Cl
InChIInChI=1S/C13H9ClFN5O2/c1-6-9(14)11(22)20-13(16-6)18-12(19-20)17-10(21)7-4-2-3-5-8(7)15/h2-5H,1H3,(H2,16,17,18,19,21)
InChIKeyPRBAMHBLJANONB-UHFFFAOYSA-N
XLogP1.77
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.70
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide?
The IUPAC name of N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide (CID 6460680) is N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide?
The canonical SMILES for N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide is Cc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1Cl.
What is the InChIKey of N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide?
The InChIKey is PRBAMHBLJANONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFN5O2/c1-6-9(14)11(22)20-13(16-6)18-12(19-20)17-10(21)7-4-2-3-5-8(7)15/h2-5H,1H3,(H2,16,17,18,19,21).
What are the key properties of N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide?
N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide has a molecular weight of 321.70 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 6460680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).