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

C17H9N5O6S — CID 3079466

IUPAC2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESO=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H9N5O6S/c23-15-18-16-21(17(24)20(15)10-2-4-11(5-3-10)22(25)26)19-14(29-16)9-1-6-12-13(7-9)28-8-27-12/h1-7H,8H2
InChIKeyPPCKUTCHDDGDPB-UHFFFAOYSA-N
MW411.36 g/mol
LogP1.61
Rot. Bonds3

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

2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3079466) has the molecular formula C17H9N5O6S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[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-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3079466
Molecular FormulaC17H9N5O6S
Molecular Weight411.36 g/mol
Exact Mass411.03
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESO=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H9N5O6S/c23-15-18-16-21(17(24)20(15)10-2-4-11(5-3-10)22(25)26)19-14(29-16)9-1-6-12-13(7-9)28-8-27-12/h1-7H,8H2
InChIKeyPPCKUTCHDDGDPB-UHFFFAOYSA-N
XLogP1.61
TPSA130.86 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.36
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[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-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3079466) is 2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[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-nitrophenyl)-[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-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is O=c1nc2sc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is PPCKUTCHDDGDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N5O6S/c23-15-18-16-21(17(24)20(15)10-2-4-11(5-3-10)22(25)26)19-14(29-16)9-1-6-12-13(7-9)28-8-27-12/h1-7H,8H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 411.36 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(4-nitrophenyl)-[1,3,4]thiadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3079466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).