2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene

C8H9N3 — CID 91299495

IUPAC2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene
SMILESC1=CC2CCC1c1ncnn12
InChIInChI=1S/C8H9N3/c1-3-7-4-2-6(1)8-9-5-10-11(7)8/h1,3,5-7H,2,4H2
InChIKeyHLUVELYWODGWHV-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.27
Rot. Bonds

About 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene

2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene (PubChem CID 91299495) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene.

Molecular Properties

Compound Name2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene
PubChem CID91299495
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene
SMILESC1=CC2CCC1c1ncnn12
InChIInChI=1S/C8H9N3/c1-3-7-4-2-6(1)8-9-5-10-11(7)8/h1,3,5-7H,2,4H2
InChIKeyHLUVELYWODGWHV-UHFFFAOYSA-N
XLogP1.27
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8Z)-8-ethylidene-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridine
CID 163651571

Frequently Asked Questions

What is the IUPAC name of 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene?
The IUPAC name of 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene (CID 91299495) is 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene.
What is the SMILES notation for 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene?
The canonical SMILES for 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene is C1=CC2CCC1c1ncnn12.
What is the InChIKey of 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene?
The InChIKey is HLUVELYWODGWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-3-7-4-2-6(1)8-9-5-10-11(7)8/h1,3,5-7H,2,4H2.
What are the key properties of 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene?
2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene has a molecular weight of 147.18 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triazatricyclo[5.2.2.02,6]undeca-3,5,8-triene is sourced from PubChem (CID 91299495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).