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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 2743067Generated: October 23, 2026

3-tert-Butyl-1H-1,2,4-triazole-5-thiol

3H-1,2,4-Triazole-3-thione, 5-(1,1-dimethylethyl)-1,2-dihydro- · 3-tert-butyl-1H-1,2,4-triazole-5-thiol · 5-tert-Butyl-3-mercapto-1H-1,2,4-triazole · 5-(tert-Butyl)-1H-1,2,4-triazole-3(2H)-thione · 3-(1,1-DIMETHYLETHYL)-5-MERCAPTO-1,2,4-TRIAZOLE · 5-tert-butyl-1,2-dihydro-1,2,4-triazole-3-thione · 5-(1,1-Dimethylethyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione

https://huagongshe.com/en/chemical/2743067

3-tert-Butyl-1H-1,2,4-triazole-5-thiol molecular structure

Identifiers & Physical Properties

CAS No.38449-51-3
Molecular formulaC6H11N3S
Average molar mass157.24 g/mol
Monoisotopic mass157.06736835 g/mol
SMILESCC(C)(C)c1nc(=S)[nH][nH]1
InChIKeyHKLNUWXQCMKCNX-UHFFFAOYSA-N
PubChem CID2743067
ChEMBLCHEMBL1935510
EC No.253-939-5
DTXSIDDTXSID80191768

Chemical & Physical Properties

XLogP1.2
Topological polar surface area68.5
Hydrogen bond donors2
Hydrogen bond acceptors1
Rotatable bonds1
Heavy atoms10
Formal charge0
Complexity190
Melting point205 °C
Boiling point193.5±23.0 °C(Predicted)
Density1.24±0.1 g/cm3(Predicted)
pKa (acidity coefficient)9.26±0.20(Predicted)

Applications & Uses

Uses

3-Tert-butyl-1H-1,2,4-triazole-5-thiol is an intermediate in the preparation of the carbamate insecticide pymetrozine.