exo-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

Name: exo-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
Brand: ChemScene
Availability: InStock
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CAS No. 423165-07-5
Cat. No. CS-0154262
Purity≥97%
MDL No.MFCD12912695

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exo-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane|CS-0154262

Structure of 423165-07-5

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General Information

CAS No. 423165-07-5
Cat. No. CS-0154262
Purity ≥97%
MDL No. MFCD12912695
Storage 4°C, protect from light
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₁₃H₂₂N₄
Molecular Weight 234.34
Synonym(s) (1R,3s,5S)-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane
SMILES CC(C)C1=NN=C(C)N1[C@H]2C[C@@H]3CC[C@H](C2)N3

Description

exo-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane features a rigid, sterically defined bicyclic scaffold that enhances target binding affinity. The electron-rich triazolyl moiety integrates readily into medicinal chemistry libraries, offering improved metabolic stability and solubility in polar solvents under standard conditions.

Application

exo-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane serves as a rigid, nitrogen-rich heterocyclic building block with defined stereochemistry. The exo-configured triazolyl group enables predictable hydrogen bonding and enhanced solubility, while the 8-azabicyclo[3.2.1]octane core provides conformational constraint ideal for medicinal chemistry screening. This compound exhibits bench stability, tolerance to common functional groups, and compatibility with standard coupling and derivatization protocols, facilitating efficient access to complex scaffolds in API development.

Synthesis

Route1
- 423165-13-3
- ~99%
- In-stock
  
  423165-07-5
References
- WO2008/63600 A2, ; Page/Page column 11-12; 28 ; WO 2008/063600 A2
Route2
- 76272-34-9
- ~%
- In-stock
  
  423165-07-5
References
- US2011/251192 A1, ; US 20110251192 A1
Route3
- In-stock
  
  542-05-2
- ~%
- In-stock
  
  423165-07-5
References
- US2011/251192 A1, ; US 20110251192 A1

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS05
Signal Word : Danger	UN#: 3261
Class : 8	Packing Group : Ⅲ
Hazard Statements : H314
Precautionary Statements : P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P363-P405-P501

Quality Control

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Computational Chemistry Data

TPSA 42.74
LogP 2.16542
H_Acceptors 4
H_Donors 1
Rotatable_Bonds 2

Other Classifications

Building Blocks Skeleton Aliphatic heterocycle compounds Pyrrolidine compounds

Building Blocks Skeleton Aliphatic heterocycle compounds Piperidine compounds

Building Blocks Skeleton Bridge Rings compounds Other bridge ring compounds

Building Blocks Skeleton Aromatic heterocycle compounds Triazole compounds

Key Words

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exo-3-(3-Isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octane

CAS No. 423165-07-5

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