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

C17H9ClN4O4S — CID 3079454

IUPAC2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESO=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClN4O4S/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
InChIKeyBOIZBJZAQCYJHB-UHFFFAOYSA-N
MW400.80 g/mol
LogP2.35
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079454) has the molecular formula C17H9ClN4O4S and a molecular weight of 400.80 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[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-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079454
Molecular FormulaC17H9ClN4O4S
Molecular Weight400.80 g/mol
Exact Mass400.00
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESO=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H9ClN4O4S/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
InChIKeyBOIZBJZAQCYJHB-UHFFFAOYSA-N
XLogP2.35
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.80
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[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-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079454) is 2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[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-chlorophenyl)-[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-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is O=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is BOIZBJZAQCYJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClN4O4S/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-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-(1,3-benzodioxol-5-yl)-6-(4-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 400.80 g/mol, XLogP of 2.35, 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-chlorophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).