3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C17H24BrN3 — CID 59656014

IUPAC3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrC12CC3CC(C1)CC(c1nnc4n1CCCCC4)(C3)C2
InChIInChI=1S/C17H24BrN3/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15-20-19-14-4-2-1-3-5-21(14)15/h12-13H,1-11H2
InChIKeyGPEUQXCVHXUFAT-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.99
Rot. Bonds1

About 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 59656014) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID59656014
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESBrC12CC3CC(C1)CC(c1nnc4n1CCCCC4)(C3)C2
InChIInChI=1S/C17H24BrN3/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15-20-19-14-4-2-1-3-5-21(14)15/h12-13H,1-11H2
InChIKeyGPEUQXCVHXUFAT-UHFFFAOYSA-N
XLogP3.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3630776
3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656030
3-(3,5-dimethyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656183
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopropan-1-amine
CID 65465834
methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 11278558
3-(1-adamantyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]oxazepine
CID 166241815
3-(1-adamantylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 59656128
3-(3,5-dimethyl-1-adamantyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole;2,2,2-trifluoroacetic acid
CID 69307735
3'-(1-adamantyl)spiro[1,3-dioxolane-2,7'-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-a]azepine]
CID 166277981
2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole
CID 11246867
3-(2-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656198
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 59656014) is 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is BrC12CC3CC(C1)CC(c1nnc4n1CCCCC4)(C3)C2.
What is the InChIKey of 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is GPEUQXCVHXUFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c18-17-9-12-6-13(10-17)8-16(7-12,11-17)15-20-19-14-4-2-1-3-5-21(14)15/h12-13H,1-11H2.
What are the key properties of 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 350.30 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 59656014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).