1,4-Dimethyl-4H-1,2,4-triazolium iodide

Name: 1,4-Dimethyl-4H-1,2,4-triazolium iodide
Brand: ChemScene
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CAS No. 120317-69-3
Cat. No. CS-0085417
Purity≥98%
MDL No.None

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Accessible (Haz class 3, 4, 5 or 8), Domestic	$158.00+
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1,4-Dimethyl-4H-1,2,4-triazolium iodide|CS-0085417

Structure of 120317-69-3

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General Information

CAS No. 120317-69-3
Cat. No. CS-0085417
Purity ≥98%
MDL No. None
Storage 4°C, protect from light, stored under nitrogen
Shipping Room temperature in continental US; may vary elsewhere.
Molecular Formula C₄H₈IN₃
Molecular Weight 225.03
Synonym(s) 1,4-Dimethyl-1,2,4-triazolium Iodide
SMILES CN1C=[N+](N=C1)C.[I-]

Description

1,4-Dimethyl-4H-1,2,4-triazolium iodide is a bench-stable ionic compound featuring a charged triazolium core with methyl substituents at the 1- and 4-positions. This structure imparts enhanced solubility in polar solvents and stability under ambient conditions. The cationic moiety serves as a robust platform for catalytic applications and synthetic transformations requiring a stable, electron-deficient heterocyclic scaffold.

Application

1,4-Dimethyl-4H-1,2,4-triazolium iodide serves as a stable, bench-friendly reagent for the synthesis of triazolium salts and N-heterocyclic carbene precursors. Its functional group tolerance enables reliable use in C–H activation, cross-coupling, and heterocycle construction. The iodide counterion facilitates clean salt formation and simplifies purification, making it well-suited for iterative synthetic workflows in medicinal chemistry and catalysis research.

Safety Information

Download SDS

GHS Pictogram :	GHS No : GHS05
Signal Word : Danger	UN#: 3261
Class : 8	Packing Group : Ⅲ
Hazard Statements : H318
Precautionary Statements : P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P363-P405-P501

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Computational Chemistry Data

TPSA 21.7
LogP -3.7514
H_Acceptors 2
H_Donors 0
Rotatable_Bonds 0

Key Words

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1,4-Dimethyl-4H-1,2,4-triazolium iodide

CAS No. 120317-69-3

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