1,2,3,4,5-pentazacyclododeca-2,4,12-triene

C7H13N5 — CID 68504592

IUPAC1,2,3,4,5-pentazacyclododeca-2,4,12-triene
SMILESC1=NN=N/N=N/CCCCCC1
InChIInChI=1S/C7H13N5/c1-2-4-6-8-10-12-11-9-7-5-3-1/h6H,1-5,7H2/b8-6?,11-9+,12-10?
InChIKeyGXROEMXQBVORMU-NLIZWDKZSA-N
MW167.22 g/mol
LogP2.76
Rot. Bonds

About 1,2,3,4,5-pentazacyclododeca-2,4,12-triene

1,2,3,4,5-pentazacyclododeca-2,4,12-triene (PubChem CID 68504592) has the molecular formula C7H13N5 and a molecular weight of 167.22 g/mol. Its IUPAC name is 1,2,3,4,5-pentazacyclododeca-2,4,12-triene.

Molecular Properties

Compound Name1,2,3,4,5-pentazacyclododeca-2,4,12-triene
PubChem CID68504592
Molecular FormulaC7H13N5
Molecular Weight167.22 g/mol
Exact Mass167.12
IUPAC Name1,2,3,4,5-pentazacyclododeca-2,4,12-triene
SMILESC1=NN=N/N=N/CCCCCC1
InChIInChI=1S/C7H13N5/c1-2-4-6-8-10-12-11-9-7-5-3-1/h6H,1-5,7H2/b8-6?,11-9+,12-10?
InChIKeyGXROEMXQBVORMU-NLIZWDKZSA-N
XLogP2.76
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.22
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentazacyclododeca-2,4,12-triene?
The IUPAC name of 1,2,3,4,5-pentazacyclododeca-2,4,12-triene (CID 68504592) is 1,2,3,4,5-pentazacyclododeca-2,4,12-triene.
What is the SMILES notation for 1,2,3,4,5-pentazacyclododeca-2,4,12-triene?
The canonical SMILES for 1,2,3,4,5-pentazacyclododeca-2,4,12-triene is C1=NN=N/N=N/CCCCCC1.
What is the InChIKey of 1,2,3,4,5-pentazacyclododeca-2,4,12-triene?
The InChIKey is GXROEMXQBVORMU-NLIZWDKZSA-N. The full InChI is InChI=1S/C7H13N5/c1-2-4-6-8-10-12-11-9-7-5-3-1/h6H,1-5,7H2/b8-6?,11-9+,12-10?.
What are the key properties of 1,2,3,4,5-pentazacyclododeca-2,4,12-triene?
1,2,3,4,5-pentazacyclododeca-2,4,12-triene has a molecular weight of 167.22 g/mol, XLogP of 2.76, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentazacyclododeca-2,4,12-triene is sourced from PubChem (CID 68504592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).