3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

C15H15FN4OS — CID 135732086

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3ccc(F)cc3)n12
InChIInChI=1S/C15H15FN4OS/c1-2-3-12-8-13(21)17-14-18-19-15(20(12)14)22-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H,17,18,21)
InChIKeySKLDSVVHKVJFBT-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.80
Rot. Bonds5

About 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (PubChem CID 135732086) has the molecular formula C15H15FN4OS and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
PubChem CID135732086
Molecular FormulaC15H15FN4OS
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
SMILESCCCc1cc(=O)[nH]c2nnc(SCc3ccc(F)cc3)n12
InChIInChI=1S/C15H15FN4OS/c1-2-3-12-8-13(21)17-14-18-19-15(20(12)14)22-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H,17,18,21)
InChIKeySKLDSVVHKVJFBT-UHFFFAOYSA-N
XLogP2.80
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one (CID 135732086) is 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is CCCc1cc(=O)[nH]c2nnc(SCc3ccc(F)cc3)n12.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
The InChIKey is SKLDSVVHKVJFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4OS/c1-2-3-12-8-13(21)17-14-18-19-15(20(12)14)22-9-10-4-6-11(16)7-5-10/h4-8H,2-3,9H2,1H3,(H,17,18,21).
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one?
3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one has a molecular weight of 318.38 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-5-propyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one is sourced from PubChem (CID 135732086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).