2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene

C9H6N4 — CID 138584151

IUPAC2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene
SMILESc1cc2nc3nccn3cc2cn1
InChIInChI=1S/C9H6N4/c1-2-10-5-7-6-13-4-3-11-9(13)12-8(1)7/h1-6H
InChIKeyFPEZJNXVLHZKRE-UHFFFAOYSA-N
MW170.18 g/mol
LogP1.28
Rot. Bonds

About 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene

2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene (PubChem CID 138584151) has the molecular formula C9H6N4 and a molecular weight of 170.18 g/mol. Its IUPAC name is 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene.

Molecular Properties

Compound Name2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene
PubChem CID138584151
Molecular FormulaC9H6N4
Molecular Weight170.18 g/mol
Exact Mass170.06
IUPAC Name2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene
SMILESc1cc2nc3nccn3cc2cn1
InChIInChI=1S/C9H6N4/c1-2-10-5-7-6-13-4-3-11-9(13)12-8(1)7/h1-6H
InChIKeyFPEZJNXVLHZKRE-UHFFFAOYSA-N
XLogP1.28
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene?
The IUPAC name of 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene (CID 138584151) is 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene.
What is the SMILES notation for 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene?
The canonical SMILES for 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene is c1cc2nc3nccn3cc2cn1.
What is the InChIKey of 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene?
The InChIKey is FPEZJNXVLHZKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4/c1-2-10-5-7-6-13-4-3-11-9(13)12-8(1)7/h1-6H.
What are the key properties of 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene?
2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene has a molecular weight of 170.18 g/mol, XLogP of 1.28, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8,10,12-hexaene is sourced from PubChem (CID 138584151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).