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

C13H11ClFN5OS — CID 118594556

IUPAC4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3ccc(Cl)nc3)c(C)c(F)c(=O)n2n1
InChIInChI=1S/C13H11ClFN5OS/c1-7-10(15)11(21)20-13(17-12(18-20)22-2)19(7)6-8-3-4-9(14)16-5-8/h3-5H,6H2,1-2H3
InChIKeyIAVOUIMEKOYPRJ-UHFFFAOYSA-N
MW339.78 g/mol
LogP2.16
Rot. Bonds3

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

4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594556) has the molecular formula C13H11ClFN5OS and a molecular weight of 339.78 g/mol. Its IUPAC name is 4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594556
Molecular FormulaC13H11ClFN5OS
Molecular Weight339.78 g/mol
Exact Mass339.04
IUPAC Name4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3ccc(Cl)nc3)c(C)c(F)c(=O)n2n1
InChIInChI=1S/C13H11ClFN5OS/c1-7-10(15)11(21)20-13(17-12(18-20)22-2)19(7)6-8-3-4-9(14)16-5-8/h3-5H,6H2,1-2H3
InChIKeyIAVOUIMEKOYPRJ-UHFFFAOYSA-N
XLogP2.16
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594556) is 4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2n(Cc3ccc(Cl)nc3)c(C)c(F)c(=O)n2n1.
What is the InChIKey of 4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IAVOUIMEKOYPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN5OS/c1-7-10(15)11(21)20-13(17-12(18-20)22-2)19(7)6-8-3-4-9(14)16-5-8/h3-5H,6H2,1-2H3.
What are the key properties of 4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 339.78 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-pyridinyl)methyl]-6-fluoro-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).