3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid

C14H11FN4O3S — CID 28811817

IUPAC3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid
SMILESO=C(O)CCc1nnc2n(c1=O)N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C14H11FN4O3S/c15-9-3-1-8(2-4-9)11-7-23-14-17-16-10(5-6-12(20)21)13(22)19(14)18-11/h1-4H,5-7H2,(H,20,21)
InChIKeyCEWNWLHTYUNDMB-UHFFFAOYSA-N
MW334.33 g/mol
LogP1.15
Rot. Bonds4

About 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid

3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid (PubChem CID 28811817) has the molecular formula C14H11FN4O3S and a molecular weight of 334.33 g/mol. Its IUPAC name is 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid
PubChem CID28811817
Molecular FormulaC14H11FN4O3S
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid
SMILESO=C(O)CCc1nnc2n(c1=O)N=C(c1ccc(F)cc1)CS2
InChIInChI=1S/C14H11FN4O3S/c15-9-3-1-8(2-4-9)11-7-23-14-17-16-10(5-6-12(20)21)13(22)19(14)18-11/h1-4H,5-7H2,(H,20,21)
InChIKeyCEWNWLHTYUNDMB-UHFFFAOYSA-N
XLogP1.15
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid?
The IUPAC name of 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid (CID 28811817) is 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid.
What is the SMILES notation for 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid?
The canonical SMILES for 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid is O=C(O)CCc1nnc2n(c1=O)N=C(c1ccc(F)cc1)CS2.
What is the InChIKey of 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid?
The InChIKey is CEWNWLHTYUNDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3S/c15-9-3-1-8(2-4-9)11-7-23-14-17-16-10(5-6-12(20)21)13(22)19(14)18-11/h1-4H,5-7H2,(H,20,21).
What are the key properties of 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid?
3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid has a molecular weight of 334.33 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-fluorophenyl)-4-oxo-8H-[1,2,4]triazino[3,4-b][1,3,4]thiadiazin-3-yl]propanoic acid is sourced from PubChem (CID 28811817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).