2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene

C8H5N3 — CID 138606329

IUPAC2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene
SMILESC1=CN=c2ncccc2=CN=1
InChIInChI=1S/C8H5N3/c1-2-7-6-9-4-5-11-8(7)10-3-1/h1-3,5-6H
InChIKeyVLFAFWBBWXINFN-UHFFFAOYSA-N
MW143.15 g/mol
LogP-0.36
Rot. Bonds

About 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene

2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene (PubChem CID 138606329) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene.

Molecular Properties

Compound Name2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene
PubChem CID138606329
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Name2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene
SMILESC1=CN=c2ncccc2=CN=1
InChIInChI=1S/C8H5N3/c1-2-7-6-9-4-5-11-8(7)10-3-1/h1-3,5-6H
InChIKeyVLFAFWBBWXINFN-UHFFFAOYSA-N
XLogP-0.36
TPSA37.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 5-0.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 56972316
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6,6-Dimethylpyrimido[4,5-b]azepine
CID 70324931
N'-ethenyl-N-methylidenecyclooctatetraenecarboximidamide
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CID 91539100

Frequently Asked Questions

What is the IUPAC name of 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene?
The IUPAC name of 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene (CID 138606329) is 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene.
What is the SMILES notation for 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene?
The canonical SMILES for 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene is C1=CN=c2ncccc2=CN=1.
What is the InChIKey of 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene?
The InChIKey is VLFAFWBBWXINFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c1-2-7-6-9-4-5-11-8(7)10-3-1/h1-3,5-6H.
What are the key properties of 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene?
2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene has a molecular weight of 143.15 g/mol, XLogP of -0.36, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,11-triazabicyclo[5.4.0]undeca-1,3,4,6,8,10-hexaene is sourced from PubChem (CID 138606329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).