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

C13H12FN4O3S- — CID 7335470

IUPAC3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyVJJSCGZDJZHBEQ-UHFFFAOYSA-M
MW323.33 g/mol
LogP-0.53
Rot. Bonds6

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

3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate (PubChem CID 7335470) has the molecular formula C13H12FN4O3S- and a molecular weight of 323.33 g/mol. Its IUPAC name is 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate.

Molecular Properties

Compound Name3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
PubChem CID7335470
Molecular FormulaC13H12FN4O3S-
Molecular Weight323.33 g/mol
Exact Mass323.06
IUPAC Name3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate
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)/p-1
InChIKeyVJJSCGZDJZHBEQ-UHFFFAOYSA-M
XLogP-0.53
TPSA113.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]propanoate?
The IUPAC name of 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate (CID 7335470) is 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate.
What is the SMILES notation for 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
The canonical SMILES for 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate 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]propanoate?
The InChIKey is VJJSCGZDJZHBEQ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate?
3-[4-amino-3-[(4-fluorophenyl)methylsulfanyl]-5-oxo-1,2,4-triazin-6-yl]propanoate has a molecular weight of 323.33 g/mol, XLogP of -0.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]propanoate is sourced from PubChem (CID 7335470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).