4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene

C10H9N3 — CID 90700791

IUPAC4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene
SMILESC1=CC2C=CC3C1C3c1nncn12
InChIInChI=1S/C10H9N3/c1-3-7-8-4-2-6(1)13-5-11-12-10(13)9(7)8/h1-9H
InChIKeyGTZFIFYVOAYPRK-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.29
Rot. Bonds

About 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene

4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene (PubChem CID 90700791) has the molecular formula C10H9N3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene.

Molecular Properties

Compound Name4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene
PubChem CID90700791
Molecular FormulaC10H9N3
Molecular Weight171.20 g/mol
Exact Mass171.08
IUPAC Name4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene
SMILESC1=CC2C=CC3C1C3c1nncn12
InChIInChI=1S/C10H9N3/c1-3-7-8-4-2-6(1)13-5-11-12-10(13)9(7)8/h1-9H
InChIKeyGTZFIFYVOAYPRK-UHFFFAOYSA-N
XLogP1.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.29
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 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene?
The IUPAC name of 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene (CID 90700791) is 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene.
What is the SMILES notation for 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene?
The canonical SMILES for 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene is C1=CC2C=CC3C1C3c1nncn12.
What is the InChIKey of 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene?
The InChIKey is GTZFIFYVOAYPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3/c1-3-7-8-4-2-6(1)13-5-11-12-10(13)9(7)8/h1-9H.
What are the key properties of 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene?
4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene has a molecular weight of 171.20 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-triazatetracyclo[6.3.2.02,11.03,7]trideca-3,5,9,12-tetraene is sourced from PubChem (CID 90700791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).