7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole

C6H5N3O — CID 162788534

IUPAC7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole
SMILESC=Cc1ccn2onnc12
InChIInChI=1S/C6H5N3O/c1-2-5-3-4-9-6(5)7-8-10-9/h2-4H,1H2
InChIKeyHIEAOQZQHCXJHT-UHFFFAOYSA-N
MW135.13 g/mol
LogP0.97
Rot. Bonds1

About 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole

7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole (PubChem CID 162788534) has the molecular formula C6H5N3O and a molecular weight of 135.13 g/mol. Its IUPAC name is 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole.

Molecular Properties

Compound Name7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole
PubChem CID162788534
Molecular FormulaC6H5N3O
Molecular Weight135.13 g/mol
Exact Mass135.04
IUPAC Name7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole
SMILESC=Cc1ccn2onnc12
InChIInChI=1S/C6H5N3O/c1-2-5-3-4-9-6(5)7-8-10-9/h2-4H,1H2
InChIKeyHIEAOQZQHCXJHT-UHFFFAOYSA-N
XLogP0.97
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.13
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole?
The IUPAC name of 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole (CID 162788534) is 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole.
What is the SMILES notation for 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole?
The canonical SMILES for 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole is C=Cc1ccn2onnc12.
What is the InChIKey of 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole?
The InChIKey is HIEAOQZQHCXJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O/c1-2-5-3-4-9-6(5)7-8-10-9/h2-4H,1H2.
What are the key properties of 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole?
7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole has a molecular weight of 135.13 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethenylpyrrolo[2,1-d][1,2,3,5]oxatriazole is sourced from PubChem (CID 162788534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).