4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C14H12ClF2N5O — CID 118594623

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(C)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H12ClF2N5O/c1-8-5-11(23)22-13(19-12(20-22)14(2,16)17)21(8)7-9-3-4-10(15)18-6-9/h3-6H,7H2,1-2H3
InChIKeyGPNCSPLTHYBGCS-UHFFFAOYSA-N
MW339.73 g/mol
LogP2.41
Rot. Bonds3

About 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594623) has the molecular formula C14H12ClF2N5O and a molecular weight of 339.73 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594623
Molecular FormulaC14H12ClF2N5O
Molecular Weight339.73 g/mol
Exact Mass339.07
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2nc(C(C)(F)F)nc2n1Cc1ccc(Cl)nc1
InChIInChI=1S/C14H12ClF2N5O/c1-8-5-11(23)22-13(19-12(20-22)14(2,16)17)21(8)7-9-3-4-10(15)18-6-9/h3-6H,7H2,1-2H3
InChIKeyGPNCSPLTHYBGCS-UHFFFAOYSA-N
XLogP2.41
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594623) is 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2nc(C(C)(F)F)nc2n1Cc1ccc(Cl)nc1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GPNCSPLTHYBGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N5O/c1-8-5-11(23)22-13(19-12(20-22)14(2,16)17)21(8)7-9-3-4-10(15)18-6-9/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 339.73 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-2-(1,1-difluoroethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).