3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene

C8H4N4 — CID 172715309

IUPAC3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene
SMILESC1=C2N=c3cccnc3=C2N=N1
InChIInChI=1S/C8H4N4/c1-2-5-7(9-3-1)8-6(11-5)4-10-12-8/h1-4H
InChIKeyFTZWVBNMULVVBX-UHFFFAOYSA-N
MW156.15 g/mol
LogP0.13
Rot. Bonds

About 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene

3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene (PubChem CID 172715309) has the molecular formula C8H4N4 and a molecular weight of 156.15 g/mol. Its IUPAC name is 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene.

Molecular Properties

Compound Name3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene
PubChem CID172715309
Molecular FormulaC8H4N4
Molecular Weight156.15 g/mol
Exact Mass156.04
IUPAC Name3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene
SMILESC1=C2N=c3cccnc3=C2N=N1
InChIInChI=1S/C8H4N4/c1-2-5-7(9-3-1)8-6(11-5)4-10-12-8/h1-4H
InChIKeyFTZWVBNMULVVBX-UHFFFAOYSA-N
XLogP0.13
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 ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene?
The IUPAC name of 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene (CID 172715309) is 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene.
What is the SMILES notation for 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene?
The canonical SMILES for 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene is C1=C2N=c3cccnc3=C2N=N1.
What is the InChIKey of 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene?
The InChIKey is FTZWVBNMULVVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N4/c1-2-5-7(9-3-1)8-6(11-5)4-10-12-8/h1-4H.
What are the key properties of 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene?
3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene has a molecular weight of 156.15 g/mol, XLogP of 0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,5,7,9,11-hexaene is sourced from PubChem (CID 172715309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).