Name: 4-METHYL-1,2,4-TRIAZOLINE-3,5-DIONE
SKU: 13274-43-6

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Basic Information

Molecular Structure:
CAS No.:	13274-43-6
Name:	4-METHYL-1,2,4-TRIAZOLINE-3,5-DIONE
Article Data:	41

Formula:	C₃H₃N₃O₂
Molecular Weight:	113.076
Synonyms:	4-Methyl-1,2,4-triazoline-3,5-dione;4-Methyl-1,2,4-triazolinedione;4-Methyl-3H-1,2,4-triazole-3,5(4H)-dione;4-Methyl-4H-1,2,4-triazole-3,5-dione;N-Methyl-1,2,4-triazoline-3,5-dione;N-Methyl-1,3,4-triazoline-2,5-dione;
Density:	1.71 g/cm³
Melting Point:	107-109 °C (lit.)
Boiling Point:	137.5 °C at 760 mmHg
Flash Point:	36.9 °C
PSA:	62.10000
LogP:	-0.56690

Synthetic route

: 16312-79-1
4-methylurazole

: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

Conditions

Conditions	Yield
With silica gel; periodic acid; sodium nitrite In dichloromethane at 20℃; for 1.5h;	100%
With trichloroisocyanuric acid In dichloromethane at 20℃; for 0.5h;	100%
With tert-butylhypochlorite In dichloromethane at 0℃; for 1h;	99%

: 13482-66-1
ethyl 2-(methylcarbamoyl)hydrazine-1-carboxylate

: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

Conditions

Conditions	Yield
Stage #1: ethyl 2-(methylcarbamoyl)hydrazine-1-carboxylate With methanol; potassium carbonate at 65℃; for 2h; Inert atmosphere; Stage #2: With water at 65℃; for 12h; Stage #3: With tert-butylhypochlorite In ethyl acetate Darkness; Inert atmosphere;	73%

: 4-methylurazole

: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

Conditions

Conditions	Yield
With tert-butylhypochlorite In ethyl acetate for 0.666667h; Ambient temperature;

: 97877-81-1
C23H31N3O2

A: 30541-56-1
adamantylidene-adamantane

B: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

Conditions

Conditions	Yield
In chloroform-d1 at -20.1 - 19.9℃; Equilibrium constant;

: 91550-27-5
8,9-benzo-4-methyl-2,4,6-triazatricyclo<5.2.2.02.6>undeca-8,10-diene-3,5-dione

A: 91-20-3
naphthalene

B: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

Conditions

Conditions	Yield
With 2,3-Dimethyl-2-butene; 1,1-dichloroethane In chloroform-d1 at 29℃; Kinetics; Thermodynamic data; Further Variations:; Solvents; Temperatures; Decomposition; cycloreversion;

: C14H13N3O2

A: 90-12-0
1-Methylnaphthalene

B: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

Conditions

Conditions	Yield
With 2,3-Dimethyl-2-butene; 1,1-dichloroethane In chloroform-d1 at 29℃; Kinetics; Decomposition; cycloreversion;

: C14H13N3O2

A: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

B: 91-57-6
2-Methylnaphthalene

Conditions

Conditions	Yield
With 2,3-Dimethyl-2-butene; 1,1-dichloroethane In chloroform-d1 at 29℃; Kinetics; Decomposition; cycloreversion;

: 280774-84-7
C14H13N3O2

A: 90-12-0
1-Methylnaphthalene

B: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

Conditions

Conditions	Yield
With 2,3-Dimethyl-2-butene; 1,1-dichloroethane In chloroform-d1 at 29℃; Kinetics; Decomposition; cycloreversion;

: C14H13N3O2

A: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

B: 91-57-6
2-Methylnaphthalene

Conditions

Conditions	Yield
With 2,3-Dimethyl-2-butene; 1,1-dichloroethane In chloroform-d1 at 29℃; Kinetics; Decomposition; cycloreversion;

: C15H15N3O2

A: 571-61-9
1,5-dimethylnaphthalene

B: 13274-43-6
4-methyl-1,2,4-triazoline-3,5-dione

Conditions

Conditions	Yield
With 2,3-Dimethyl-2-butene; 1,1-dichloroethane In chloroform-d1 at 29℃; Kinetics; Decomposition; cycloreversion;

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Specification

The 3H-1, 2, 4-Triazole-3, 5(4H)-dione, 4-methyl-, with the CAS registry number 13274-43-6, is also known as 4-Methyl-3H-1, 2, 4-triazole-3, 5(4H)-dione. It belongs to the product categories of Heterocyclic Compounds; Building Blocks; Heterocyclic Building Blocks; Triazoles. This chemical's molecular formula is C₃H₃N₃O₂ and molecular weight is 113.07. What's more, its IUPAC name is 4-Methyl-1, 2, 4-triazole-3, 5-dione.

Physical properties about 3H-1, 2, 4-Triazole-3, 5(4H)-dione, 4-methyl- are: (1)ACD/LogP: -2.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2; (4)ACD/LogD (pH 7.4): -2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.93; (8)ACD/KOC (pH 7.4): 1.93; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 62.1 Å²; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 25.39 cm³; (15)Molar Volume: 65.8 cm³; (16)Polarizability: 10.06×10^-24 cm³; (17)Surface Tension: 73.4 dyne/cm; (18)Density: 1.71 g/cm³; (19)Flash Point: 36.9 °C; (20)Enthalpy of Vaporization: 37.48 kJ/mol; (21)Boiling Point: 137.5 °C at 760 mmHg; (22)Vapour Pressure: 7.04 mmHg at 25 °C.

Preparation of 3H-1, 2, 4-Triazole-3, 5(4H)-dione, 4-methyl-: this chemical is prepared by 4-Methyl-[1, 2, 4]triazolidine-3, 5-dione. This reaction needs reagents H₅IO₆; NaNO₂; SiO₂. Meanwhile, it needs solvent CH₂Cl₂. The reaction time is 1.5 hours with reaction temperature of 20 °C. The yield is about 100 %.

The 3H-1, 2, 4-Triazole-3, 5(4H)-dione, 4-methyl- can be obtained by 4-Methyl-[1, 2, 4]triazolidine-3, 5-dione.

Uses of 3H-1, 2, 4-Triazole-3, 5(4H)-dione, 4-methyl-: it is used to produce other chemicals. For example, it is used to produce C₂₂H₂₆N₆O₄ at ambient temperature. The yield is about 72 %.

3H-1, 2, 4-Triazole-3, 5(4H)-dione, 4-methyl- can react with 5-Isopropylidene-cyclopenta-1,3-diene to get C22H26N6O4.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1\N=N/C(=O)N1C
(2) InChI: InChI=1/C3H3N3O2/c1-6-2(7)4-5-3(6)8/h1H3
(3) InChIKey: XRYKNRLGZZNWEE-UHFFFAOYAL