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

C13H12FN5OS — CID 118594588

IUPAC4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3ccc(F)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C13H12FN5OS/c1-8-5-11(20)19-13(16-12(17-19)21-2)18(8)7-9-3-4-10(14)15-6-9/h3-6H,7H2,1-2H3
InChIKeyKOLHFCVLSJZOSV-UHFFFAOYSA-N
MW305.34 g/mol
LogP1.50
Rot. Bonds3

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

4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 118594588) has the molecular formula C13H12FN5OS and a molecular weight of 305.34 g/mol. Its IUPAC name is 4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID118594588
Molecular FormulaC13H12FN5OS
Molecular Weight305.34 g/mol
Exact Mass305.07
IUPAC Name4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCSc1nc2n(Cc3ccc(F)nc3)c(C)cc(=O)n2n1
InChIInChI=1S/C13H12FN5OS/c1-8-5-11(20)19-13(16-12(17-19)21-2)18(8)7-9-3-4-10(14)15-6-9/h3-6H,7H2,1-2H3
InChIKeyKOLHFCVLSJZOSV-UHFFFAOYSA-N
XLogP1.50
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 51.50
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-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 118594588) is 4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CSc1nc2n(Cc3ccc(F)nc3)c(C)cc(=O)n2n1.
What is the InChIKey of 4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KOLHFCVLSJZOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN5OS/c1-8-5-11(20)19-13(16-12(17-19)21-2)18(8)7-9-3-4-10(14)15-6-9/h3-6H,7H2,1-2H3.
What are the key properties of 4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 305.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-fluoro-3-pyridinyl)methyl]-5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 118594588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).