3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C13H23N3 — CID 4185729

IUPAC3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCCCCCc1nnc2n1CCCCC2
InChIInChI=1S/C13H23N3/c1-2-3-4-6-9-12-14-15-13-10-7-5-8-11-16(12)13/h2-11H2,1H3
InChIKeyZENKKYBUJLUKFT-UHFFFAOYSA-N
MW221.35 g/mol
LogP3.13
Rot. Bonds5

About 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 4185729) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID4185729
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESCCCCCCc1nnc2n1CCCCC2
InChIInChI=1S/C13H23N3/c1-2-3-4-6-9-12-14-15-13-10-7-5-8-11-16(12)13/h2-11H2,1H3
InChIKeyZENKKYBUJLUKFT-UHFFFAOYSA-N
XLogP3.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 4185729) is 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is CCCCCCc1nnc2n1CCCCC2.
What is the InChIKey of 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is ZENKKYBUJLUKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3/c1-2-3-4-6-9-12-14-15-13-10-7-5-8-11-16(12)13/h2-11H2,1H3.
What are the key properties of 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 221.35 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 4185729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).