3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene

C9H9N3 — CID 57081054

IUPAC3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene
SMILESC1=CC2Cn3ccnc3C2=NC1
InChIInChI=1S/C9H9N3/c1-2-7-6-12-5-4-11-9(12)8(7)10-3-1/h1-2,4-5,7H,3,6H2
InChIKeyHQUWAGNAYPJOBM-UHFFFAOYSA-N
MW159.19 g/mol
LogP0.87
Rot. Bonds

About 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene

3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene (PubChem CID 57081054) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene.

Molecular Properties

Compound Name3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene
PubChem CID57081054
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene
SMILESC1=CC2Cn3ccnc3C2=NC1
InChIInChI=1S/C9H9N3/c1-2-7-6-12-5-4-11-9(12)8(7)10-3-1/h1-2,4-5,7H,3,6H2
InChIKeyHQUWAGNAYPJOBM-UHFFFAOYSA-N
XLogP0.87
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene?
The IUPAC name of 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene (CID 57081054) is 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene.
What is the SMILES notation for 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene?
The canonical SMILES for 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene is C1=CC2Cn3ccnc3C2=NC1.
What is the InChIKey of 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene?
The InChIKey is HQUWAGNAYPJOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-7-6-12-5-4-11-9(12)8(7)10-3-1/h1-2,4-5,7H,3,6H2.
What are the key properties of 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene?
3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene has a molecular weight of 159.19 g/mol, XLogP of 0.87, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,12-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,9-tetraene is sourced from PubChem (CID 57081054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).