1,2,3,4,5-pentazacyclotrideca-2,4,13-triene

C8H15N5 — CID 68502206

IUPAC1,2,3,4,5-pentazacyclotrideca-2,4,13-triene
SMILESC1=NN=N/N=N\CCCCCCC1
InChIInChI=1S/C8H15N5/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h7H,1-6,8H2/b9-7?,12-10-,13-11?
InChIKeySSNKILPXHOKHAI-SPAUYFCTSA-N
MW181.24 g/mol
LogP3.15
Rot. Bonds

About 1,2,3,4,5-pentazacyclotrideca-2,4,13-triene

1,2,3,4,5-pentazacyclotrideca-2,4,13-triene (PubChem CID 68502206) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is 1,2,3,4,5-pentazacyclotrideca-2,4,13-triene.

Molecular Properties

Compound Name1,2,3,4,5-pentazacyclotrideca-2,4,13-triene
PubChem CID68502206
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name1,2,3,4,5-pentazacyclotrideca-2,4,13-triene
SMILESC1=NN=N/N=N\CCCCCCC1
InChIInChI=1S/C8H15N5/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h7H,1-6,8H2/b9-7?,12-10-,13-11?
InChIKeySSNKILPXHOKHAI-SPAUYFCTSA-N
XLogP3.15
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.15
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-pentazacyclotrideca-2,4,13-triene?
The IUPAC name of 1,2,3,4,5-pentazacyclotrideca-2,4,13-triene (CID 68502206) is 1,2,3,4,5-pentazacyclotrideca-2,4,13-triene.
What is the SMILES notation for 1,2,3,4,5-pentazacyclotrideca-2,4,13-triene?
The canonical SMILES for 1,2,3,4,5-pentazacyclotrideca-2,4,13-triene is C1=NN=N/N=N\CCCCCCC1.
What is the InChIKey of 1,2,3,4,5-pentazacyclotrideca-2,4,13-triene?
The InChIKey is SSNKILPXHOKHAI-SPAUYFCTSA-N. The full InChI is InChI=1S/C8H15N5/c1-2-4-6-8-10-12-13-11-9-7-5-3-1/h7H,1-6,8H2/b9-7?,12-10-,13-11?.
What are the key properties of 1,2,3,4,5-pentazacyclotrideca-2,4,13-triene?
1,2,3,4,5-pentazacyclotrideca-2,4,13-triene has a molecular weight of 181.24 g/mol, XLogP of 3.15, 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-pentazacyclotrideca-2,4,13-triene is sourced from PubChem (CID 68502206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).