3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene

C8H4N4 — CID 67324244

IUPAC3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene
SMILESC1=Cc2c3c(ncc2=C1)=NN=N3
InChIInChI=1S/C8H4N4/c1-2-5-4-9-8-7(6(5)3-1)10-12-11-8/h1-4H
InChIKeyFPXFLOXGSFZPLP-UHFFFAOYSA-N
MW156.15 g/mol
LogP0.52
Rot. Bonds

About 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene

3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene (PubChem CID 67324244) has the molecular formula C8H4N4 and a molecular weight of 156.15 g/mol. Its IUPAC name is 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene
PubChem CID67324244
Molecular FormulaC8H4N4
Molecular Weight156.15 g/mol
Exact Mass156.04
IUPAC Name3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene
SMILESC1=Cc2c3c(ncc2=C1)=NN=N3
InChIInChI=1S/C8H4N4/c1-2-5-4-9-8-7(6(5)3-1)10-12-11-8/h1-4H
InChIKeyFPXFLOXGSFZPLP-UHFFFAOYSA-N
XLogP0.52
TPSA49.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.15
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene?
The IUPAC name of 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene (CID 67324244) is 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene is C1=Cc2c3c(ncc2=C1)=NN=N3.
What is the InChIKey of 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene?
The InChIKey is FPXFLOXGSFZPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4/c1-2-5-4-9-8-7(6(5)3-1)10-12-11-8/h1-4H.
What are the key properties of 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene?
3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene has a molecular weight of 156.15 g/mol, XLogP of 0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 67324244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).