Lot numbers can be found on the outside label of a product:
1-Benzyl-1H-1,2,4-triazole
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CAS No. 6085-94-5
- Cat. No. CS-0432874
- Purity≥98%
- MDL No.None
*For research and further manufacturing use only, not for direct human use.
Structure of 6085-94-5
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General Information
- CAS No. 6085-94-5
- Cat. No. CS-0432874
- Purity ≥98%
- MDL No. None
- Storage 4°C
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₉H₉N₃
- Molecular Weight 159.19
- Synonym(s) 1-Benzyl-1,2,4-triazole
- SMILES N1(CC2=CC=CC=C2)N=CN=C1
Description
1-Benzyl-1H-1,2,4-triazole features a benzyl-substituted triazole core with enhanced solubility and stability under standard conditions. This nitrogen-rich heterocycle integrates readily into medicinal chemistry scaffolds, offering a robust platform for bioactive compound development through its versatile coordination and hydrogen-bonding capabilities.
Application
1-Benzyl-1H-1,2,4-triazole serves as a versatile scaffold in medicinal chemistry and synthetic organic chemistry, functioning as a stable bioisostere for imidazole and pyrrole rings. Its benzyl group enhances lipophilicity and metabolic stability, while the triazole core enables robust metal-catalyzed coupling reactions, including CuAAC applications. The compound exhibits excellent bench stability, ease of purification, and tolerance to diverse functional groups, making it a reliable building block for heterocyclic libraries and drug discovery campaigns.
Synthesis
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Route1
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In-stock
288-88-0 -
100-39-0 - ~64%
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In-stock
6085-94-5
References
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Doiron, Jeremie; Soultan, Al Haliffa; Richard, Ryan; Toure, Mamadou Mansour; Picot, Nadia; Richard, Remi; Cuperlovic-Culf, Miroslava; Robichaud, Gilles A.; Touaibia, Mohamed European Journal of Medicinal Chemistry, 2011 , vol. 46, # 9 p. 4010 - 4024
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Route2
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In-stock
288-88-0
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100-44-7
- ~70%
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In-stock
6085-94-5
References
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Abenhaim, David; Diez-Barra, Enrique; Hoz, Antonio de la; Loupy, Andre; Sanchez-Migallon, Ana Heterocycles, 1994 , vol. 38, # 4 p. 793 - 802
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Route3
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In-stock
288-88-0
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100-44-7
- ~79%
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In-stock
6085-94-5
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16227-13-7
References
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Bulger, Paul G.; Cottrell, Ian F.; Cowden, Cameron J.; Davies, Antony J.; Dolling, Ulf-H. Tetrahedron Letters, 2000 , vol. 41, # 8 p. 1297 - 1301
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Safety Information
Download SDS|
GHS Pictogram :
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GHS No : GHS07
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Signal Word : Warning
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UN#: N/A
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Class : N/A
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Packing Group : N/A
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Hazard Statements : H315-H319-H335
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Precautionary Statements : P261-P264-P271-P280-P302+P352-P304+P340-P362-P501
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Quality Control
Computational Chemistry Data
- TPSA 30.71
- LogP 1.3264
- H_Acceptors 3
- H_Donors 0
- Rotatable_Bonds 2
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Key Words
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