Lot numbers can be found on the outside label of a product:
3-Phenyl-1H-1,2,4-triazole
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CAS No. 3357-42-4
- Cat. No. CS-0208680
- Purity≥95%
- MDL No.MFCD00159717
*For research and further manufacturing use only, not for direct human use.
Structure of 3357-42-4
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General Information
- CAS No. 3357-42-4
- Cat. No. CS-0208680
- Purity ≥95%
- MDL No. MFCD00159717
- Storage Store at room temperature
- Shipping Room temperature in continental US; may vary elsewhere.
- Molecular Formula C₈H₇N₃
- Molecular Weight 145.16
- Synonym(s) 5-phenyl-1H-1,2,4-triazole
- SMILES C1=CC=C(C=C1)C2=NNC=N2
Description
3-Phenyl-1H-1,2,4-triazole features a planar heteroaromatic core with a phenyl group at the 3-position, enhancing π-conjugation and electronic delocalization. This scaffold delivers robust stability and favorable solubility in organic solvents, enabling straightforward incorporation into medicinal chemistry campaigns and materials synthesis.
Application
3-Phenyl-1H-1,2,4-triazole serves as a versatile heterocyclic building block in medicinal chemistry and materials science. Its aromatic triazole core exhibits strong hydrogen-bonding capacity and metabolic stability, enabling robust interactions in target binding. The phenyl substituent enhances π-stacking potential and facilitates further functionalization via electrophilic substitution or transition-metal-catalyzed coupling. Bench-stable and readily purified by recrystallization, it functions effectively in standard synthetic workflows for API development and ligand design.
Synthesis
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Route1
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In-stock
5333-86-8 -
624-84-0 - ~83%
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In-stock
3357-42-4
References
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F. HOFFMANN-LA ROCHE AG; BACHMANN, Stephan; FLOHR, Alexander; GROEBKE ZBINDEN, Katrin; KOERNER, Matthias; KUHN, Bernd; PETERS, Jens-Uwe; RUDOLPH, Markus Patent: WO2013/34506 A1, 2013 ; Location in patent: Page/Page column 42 ;
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Route2
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3414-94-6 - ~%
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In-stock
3357-42-4
References
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Hoggarth Journal of the Chemical Society, 1949 , p. 1163,1167 Journal of the Chemical Society, 1950 , p. 1579,1581
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Route3
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79746-00-2
- ~%
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In-stock
3357-42-4
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In-stock
65-85-0
References
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Galema, Saskia A.; Blandamer, Michael J.; Engberts, Jan B. F. N. Journal of the American Chemical Society, 1990 , vol. 112, # 26 p. 9665 - 9666
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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 : H302-H315-H319-H335
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Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362-P405-P501
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Quality Control
Computational Chemistry Data
- TPSA 41.57
- LogP 1.4717
- H_Acceptors 2
- H_Donors 1
- Rotatable_Bonds 1
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Key Words
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