1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C13H17N3 — CID 22036799

IUPAC1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESc1cc2c3c(c1)C1CNCCC1N3CCN2
InChIInChI=1S/C13H17N3/c1-2-9-10-8-14-5-4-12(10)16-7-6-15-11(3-1)13(9)16/h1-3,10,12,14-15H,4-8H2
InChIKeyLEDSAIXFIJNHLZ-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.38
Rot. Bonds

About 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 22036799) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

Compound Name1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
PubChem CID22036799
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
SMILESc1cc2c3c(c1)C1CNCCC1N3CCN2
InChIInChI=1S/C13H17N3/c1-2-9-10-8-14-5-4-12(10)16-7-6-15-11(3-1)13(9)16/h1-3,10,12,14-15H,4-8H2
InChIKeyLEDSAIXFIJNHLZ-UHFFFAOYSA-N
XLogP1.38
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The IUPAC name of 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 22036799) is 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.
What is the SMILES notation for 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The canonical SMILES for 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is c1cc2c3c(c1)C1CNCCC1N3CCN2.
What is the InChIKey of 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
The InChIKey is LEDSAIXFIJNHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-2-9-10-8-14-5-4-12(10)16-7-6-15-11(3-1)13(9)16/h1-3,10,12,14-15H,4-8H2.
What are the key properties of 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?
1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 215.30 g/mol, XLogP of 1.38, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 22036799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).