5-Benzyl-4-ethyl-4H-1,2,4-triazole-3-thiol

CAS: 31405-22-8

Ref. 3D-FB114887

Product Information

• Name: 5-Benzyl-4-ethyl-4H-1,2,4-triazole-3-thiol
• Synonyms: 4H-1,2,4-triazole-3-thiol, 4-ethyl-5-(phenylmethyl)-

Description

5-Benzyl-4-ethyl-4H-1,2,4-triazole-3-thiol is a benzene ring with a bridgehead planar chain. It has two triazole rings and both tautomeric forms. The molecule is stabilized in the conformation that has the benzene ring on the left side of the molecule. The disorder in this molecule causes its centroid to be at the center of the molecule instead of at one end. This is due to hydrogen bonds between carbonyl oxygens and hydroxyls. This tautomeric form is also stabilized by hydrogen bonding between hydroxyls and carboxylic acids.

• Brand: Biosynth

Chemical properties

• Molecular weight: 219.31 g/mol
• Formula: C₁₁H₁₃N₃S
• Purity: Min. 95%
• InChI: InChI=1S/C11H13N3S/c1-2-14-10(12-13-11(14)15)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,15)
• InChI key: InChIKey=GMKFDKUHIRAVBS-UHFFFAOYSA-N
• SMILES: CCn1c(Cc2ccccc2)n[nH]c1=S