5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

C9H7N3 — CID 57370721

IUPAC5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESc1cc2c3ccnn3ccn2c1
InChIInChI=1S/C9H7N3/c1-2-8-9-3-4-10-12(9)7-6-11(8)5-1/h1-7H
InChIKeyXKKBUOVBKHZJNZ-UHFFFAOYSA-N
MW157.18 g/mol
LogP1.59
Rot. Bonds

About 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene

5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (PubChem CID 57370721) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.

Molecular Properties

Compound Name5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
PubChem CID57370721
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Name5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene
SMILESc1cc2c3ccnn3ccn2c1
InChIInChI=1S/C9H7N3/c1-2-8-9-3-4-10-12(9)7-6-11(8)5-1/h1-7H
InChIKeyXKKBUOVBKHZJNZ-UHFFFAOYSA-N
XLogP1.59
TPSA21.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The IUPAC name of 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene (CID 57370721) is 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene.
What is the SMILES notation for 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The canonical SMILES for 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is c1cc2c3ccnn3ccn2c1.
What is the InChIKey of 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
The InChIKey is XKKBUOVBKHZJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c1-2-8-9-3-4-10-12(9)7-6-11(8)5-1/h1-7H.
What are the key properties of 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene?
5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene has a molecular weight of 157.18 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,9-triazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaene is sourced from PubChem (CID 57370721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).