3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid

C13H13FN4O3S — CID 5298512

IUPAC3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCc2ccc(F)cc2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C13H13FN4O3S/c14-9-3-1-8(2-4-9)7-22-13-17-16-10(5-6-11(19)20)12(21)18(13)15/h1-4H,5-7,15H2,(H,19,20)
InChIKeyVJJSCGZDJZHBEQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP0.80
Rot. Bonds6

About 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid

3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid (PubChem CID 5298512) has the molecular formula C13H13FN4O3S and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
PubChem CID5298512
Molecular FormulaC13H13FN4O3S
Molecular Weight324.34 g/mol
Exact Mass324.07
IUPAC Name3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid
SMILESNn1c(SCc2ccc(F)cc2)nnc(CCC(=O)O)c1=O
InChIInChI=1S/C13H13FN4O3S/c14-9-3-1-8(2-4-9)7-22-13-17-16-10(5-6-11(19)20)12(21)18(13)15/h1-4H,5-7,15H2,(H,19,20)
InChIKeyVJJSCGZDJZHBEQ-UHFFFAOYSA-N
XLogP0.80
TPSA111.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The IUPAC name of 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid (CID 5298512) is 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid.
What is the SMILES notation for 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The canonical SMILES for 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid is Nn1c(SCc2ccc(F)cc2)nnc(CCC(=O)O)c1=O.
What is the InChIKey of 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
The InChIKey is VJJSCGZDJZHBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3S/c14-9-3-1-8(2-4-9)7-22-13-17-16-10(5-6-11(19)20)12(21)18(13)15/h1-4H,5-7,15H2,(H,19,20).
What are the key properties of 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid?
3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid has a molecular weight of 324.34 g/mol, XLogP of 0.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoic acid is sourced from PubChem (CID 5298512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).