2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

C17H9FN4O4S — CID 3079457

IUPAC2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESO=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C17H9FN4O4S/c18-10-2-4-11(5-3-10)21-15(23)19-16-22(17(21)24)20-14(27-16)9-1-6-12-13(7-9)26-8-25-12/h1-7H,8H2
InChIKeyBKFDQIBIFWMSJC-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.84
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione

2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079457) has the molecular formula C17H9FN4O4S and a molecular weight of 384.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079457
Molecular FormulaC17H9FN4O4S
Molecular Weight384.35 g/mol
Exact Mass384.03
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESO=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C17H9FN4O4S/c18-10-2-4-11(5-3-10)21-15(23)19-16-22(17(21)24)20-14(27-16)9-1-6-12-13(7-9)26-8-25-12/h1-7H,8H2
InChIKeyBKFDQIBIFWMSJC-UHFFFAOYSA-N
XLogP1.84
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079457) is 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is O=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is BKFDQIBIFWMSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN4O4S/c18-10-2-4-11(5-3-10)21-15(23)19-16-22(17(21)24)20-14(27-16)9-1-6-12-13(7-9)26-8-25-12/h1-7H,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 384.35 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(4-fluorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).