4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene

C9H13N3 — CID 68529864

IUPAC4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene
SMILESC1=CC2=CC3NNCC3C(C1)N2
InChIInChI=1S/C9H13N3/c1-2-6-4-9-7(5-10-12-9)8(3-1)11-6/h1-2,4,7-12H,3,5H2
InChIKeyIPLFKLIDLARJTR-UHFFFAOYSA-N
MW163.22 g/mol
LogP-0.11
Rot. Bonds

About 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene

4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene (PubChem CID 68529864) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene.

Molecular Properties

Compound Name4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene
PubChem CID68529864
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene
SMILESC1=CC2=CC3NNCC3C(C1)N2
InChIInChI=1S/C9H13N3/c1-2-6-4-9-7(5-10-12-9)8(3-1)11-6/h1-2,4,7-12H,3,5H2
InChIKeyIPLFKLIDLARJTR-UHFFFAOYSA-N
XLogP-0.11
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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3,4,8-Triazatricyclo[7.5.0.02,6]tetradeca-6,10,12-triene
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4,5,10,12-Tetrazatricyclo[6.3.1.02,6]dodeca-6,8-diene
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4,5,12-Triazatricyclo[6.3.1.02,6]dodeca-6,8-diene
CID 68529868
4,5,11-Triazatricyclo[6.2.1.02,6]undeca-7,9-diene
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Frequently Asked Questions

What is the IUPAC name of 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene?
The IUPAC name of 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene (CID 68529864) is 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene.
What is the SMILES notation for 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene?
The canonical SMILES for 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene is C1=CC2=CC3NNCC3C(C1)N2.
What is the InChIKey of 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene?
The InChIKey is IPLFKLIDLARJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-6-4-9-7(5-10-12-9)8(3-1)11-6/h1-2,4,7-12H,3,5H2.
What are the key properties of 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene?
4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene has a molecular weight of 163.22 g/mol, XLogP of -0.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,12-triazatricyclo[6.3.1.02,6]dodeca-7,9-diene is sourced from PubChem (CID 68529864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).