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

C17H10N4O5 — CID 3087902

IUPAC2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESO=c1nc2oc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H10N4O5/c22-15-18-16-21(17(23)20(15)11-4-2-1-3-5-11)19-14(26-16)10-6-7-12-13(8-10)25-9-24-12/h1-8H,9H2
InChIKeyKJVHZLRUKLHTMX-UHFFFAOYSA-N
MW350.29 g/mol
LogP1.23
Rot. Bonds2

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

2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione (PubChem CID 3087902) has the molecular formula C17H10N4O5 and a molecular weight of 350.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
PubChem CID3087902
Molecular FormulaC17H10N4O5
Molecular Weight350.29 g/mol
Exact Mass350.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
SMILESO=c1nc2oc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccccc1
InChIInChI=1S/C17H10N4O5/c22-15-18-16-21(17(23)20(15)11-4-2-1-3-5-11)19-14(26-16)10-6-7-12-13(8-10)25-9-24-12/h1-8H,9H2
InChIKeyKJVHZLRUKLHTMX-UHFFFAOYSA-N
XLogP1.23
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 51.23
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-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione (CID 3087902) is 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione is O=c1nc2oc(-c3ccc4c(c3)OCO4)nn2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
The InChIKey is KJVHZLRUKLHTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N4O5/c22-15-18-16-21(17(23)20(15)11-4-2-1-3-5-11)19-14(26-16)10-6-7-12-13(8-10)25-9-24-12/h1-8H,9H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione?
2-(1,3-benzodioxol-5-yl)-6-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione has a molecular weight of 350.29 g/mol, XLogP of 1.23, 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-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione is sourced from PubChem (CID 3087902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).