3,4-Dimethyl-1H-1,2,4-triazole-5-thione

Name: 3,4-Dimethyl-1H-1,2,4-triazole-5-thione
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CAS No. 38942-50-6
Cat. No. CS-0061407
Molecule weight129.18
Purity≥96%
MDL No.None

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3,4-Dimethyl-1H-1,2,4-triazole-5-thione|CS-0061407

Structure of 38942-50-6

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General Information

CAS No. 38942-50-6
Cat. No. CS-0061407
Purity ≥96%
MDL No. None
Storage 4°C, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₄H₇N₃S
Molecular Weight 129.18
Synonym(s) 4,5-Dimethyl-4H-1,2,4-triazole-3-thiol
SMILES CC(N1C)=NNC1=S

Description

3,4-Dimethyl-1H-1,2,4-triazole-5-thione features a fused heterocyclic core with methyl substituents at the 3- and 4-positions and a thione functionality at C5, conferring enhanced solubility and stability. This scaffold integrates readily into metal coordination complexes and serves as a versatile ligand in catalytic systems.

Application

3,4-Dimethyl-1H-1,2,4-triazole-5-thione serves as a versatile heterocyclic building block in medicinal chemistry and catalysis. Its thione functionality enables reliable coordination to transition metals and facilitates nucleophilic substitution reactions. The molecule exhibits good bench stability and is compatible with common protecting group strategies, making it valuable for constructing triazolothione scaffolds in API development and ligand design.

Safety Information

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GHS Pictogram :	GHS No : GHS07
Signal Word : Warning	UN#: N/A
Class : N/A	Packing Group : N/A
Hazard Statements : H302-H315-H319-H335
Precautionary Statements : P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

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Computational Chemistry Data

TPSA 33.61
LogP 0.78611
H_Acceptors 3
H_Donors 1
Rotatable_Bonds 0

Key Words

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3,4-Dimethyl-1H-1,2,4-triazole-5-thione

CAS No. 38942-50-6

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