1,2,3,4,5,6-hexahydrotriazocine

C5H11N3 — CID 74015726

IUPAC1,2,3,4,5,6-hexahydrotriazocine
SMILESC1=CNNNCCC1
InChIInChI=1S/C5H11N3/c1-2-4-6-8-7-5-3-1/h2,4,6-8H,1,3,5H2
InChIKeySFOXJKZTZPUHEM-UHFFFAOYSA-N
MW113.16 g/mol
LogP-0.11
Rot. Bonds

About 1,2,3,4,5,6-hexahydrotriazocine

1,2,3,4,5,6-hexahydrotriazocine (PubChem CID 74015726) has the molecular formula C5H11N3 and a molecular weight of 113.16 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexahydrotriazocine.

Molecular Properties

Compound Name1,2,3,4,5,6-hexahydrotriazocine
PubChem CID74015726
Molecular FormulaC5H11N3
Molecular Weight113.16 g/mol
Exact Mass113.10
IUPAC Name1,2,3,4,5,6-hexahydrotriazocine
SMILESC1=CNNNCCC1
InChIInChI=1S/C5H11N3/c1-2-4-6-8-7-5-3-1/h2,4,6-8H,1,3,5H2
InChIKeySFOXJKZTZPUHEM-UHFFFAOYSA-N
XLogP-0.11
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexahydrotriazocine?
The IUPAC name of 1,2,3,4,5,6-hexahydrotriazocine (CID 74015726) is 1,2,3,4,5,6-hexahydrotriazocine.
What is the SMILES notation for 1,2,3,4,5,6-hexahydrotriazocine?
The canonical SMILES for 1,2,3,4,5,6-hexahydrotriazocine is C1=CNNNCCC1.
What is the InChIKey of 1,2,3,4,5,6-hexahydrotriazocine?
The InChIKey is SFOXJKZTZPUHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3/c1-2-4-6-8-7-5-3-1/h2,4,6-8H,1,3,5H2.
What are the key properties of 1,2,3,4,5,6-hexahydrotriazocine?
1,2,3,4,5,6-hexahydrotriazocine has a molecular weight of 113.16 g/mol, XLogP of -0.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexahydrotriazocine is sourced from PubChem (CID 74015726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).