6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine

C7H9N3 — CID 91527987

IUPAC6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1=CCc2nncn2CC1
InChIInChI=1S/C7H9N3/c1-2-4-7-9-8-6-10(7)5-3-1/h1-2,6H,3-5H2
InChIKeyMEUPFNYFCRQDMK-UHFFFAOYSA-N
MW135.17 g/mol
LogP0.78
Rot. Bonds

About 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine

6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 91527987) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID91527987
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC1=CCc2nncn2CC1
InChIInChI=1S/C7H9N3/c1-2-4-7-9-8-6-10(7)5-3-1/h1-2,6H,3-5H2
InChIKeyMEUPFNYFCRQDMK-UHFFFAOYSA-N
XLogP0.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 91527987) is 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine is C1=CCc2nncn2CC1.
What is the InChIKey of 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is MEUPFNYFCRQDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3/c1-2-4-7-9-8-6-10(7)5-3-1/h1-2,6H,3-5H2.
What are the key properties of 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine?
6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 135.17 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dihydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 91527987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).