5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene

C12H9N3 — CID 45077943

IUPAC5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene
SMILESC1=C2CC(=CN1)c1cc3[nH]cnc3cc12
InChIInChI=1S/C12H9N3/c1-7-4-13-5-8(1)10-3-12-11(2-9(7)10)14-6-15-12/h2-6,13H,1H2,(H,14,15)
InChIKeyAQTKKEDOJJTNJK-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.25
Rot. Bonds

About 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene

5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene (PubChem CID 45077943) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene.

Molecular Properties

Compound Name5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene
PubChem CID45077943
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene
SMILESC1=C2CC(=CN1)c1cc3[nH]cnc3cc12
InChIInChI=1S/C12H9N3/c1-7-4-13-5-8(1)10-3-12-11(2-9(7)10)14-6-15-12/h2-6,13H,1H2,(H,14,15)
InChIKeyAQTKKEDOJJTNJK-UHFFFAOYSA-N
XLogP2.25
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene?
The IUPAC name of 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene (CID 45077943) is 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene.
What is the SMILES notation for 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene?
The canonical SMILES for 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene is C1=C2CC(=CN1)c1cc3[nH]cnc3cc12.
What is the InChIKey of 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene?
The InChIKey is AQTKKEDOJJTNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3/c1-7-4-13-5-8(1)10-3-12-11(2-9(7)10)14-6-15-12/h2-6,13H,1H2,(H,14,15).
What are the key properties of 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene?
5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene has a molecular weight of 195.22 g/mol, XLogP of 2.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,13-triazatetracyclo[9.3.1.02,10.04,8]pentadeca-1(14),2,4(8),5,9,11-hexaene is sourced from PubChem (CID 45077943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).