CAS No.4928-88-5,Methyl 1,2,4-triazole-3-carboxylate Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	4928-88-5
Name:	Methyl 1,2,4-triazole-3-carboxylate
Article Data:	8

Formula:	C₄H₅N₃O₂
Molecular Weight:	127.103
Synonyms:	1H-1,2,4-Triazole-3-carboxylicacid, methyl ester (9CI);s-Triazole-3-carboxylic acid, methyl ester (7CI,8CI);3-Methoxycarbonyl-1,2,4-triazole;Methyl1H-1,2,4-triazole-3-carboxylate;
EINECS:	480-470-5
Density:	1.38 g/cm³
Melting Point:	196-199 °C(lit.)
Boiling Point:	283.9 °C at 760 mmHg
Flash Point:	125.5 °C
Appearance:	white crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36
PSA:	67.87000
LogP:	-0.40870

Synthetic route

: 67-56-1
methanol

: 4928-87-4
1,2,4-triazole-3-carboxylic acid

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

Conditions

Conditions	Yield
With thionyl chloride at 0 - 65℃; for 3h;	97%
With thionyl chloride at 10 - 20℃;	80%
With hydrogenchloride

: 67-56-1
methanol

: 124-41-4
sodium methylate

: C3H2Cl3N3

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

Conditions

Conditions	Yield
at 50℃; for 3h;	91.2%

...Expand

: 3641-14-3
5-amino-1H-[1,2,4]-triazole-3-carboxylic acid methyl ester

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

Conditions

Conditions	Yield
With sodium hypophosphite; phosphoric acid; sodium nitrite In water at 0 - 20℃; for 1h; Reagent/catalyst; Temperature;	75%

: 67-56-1
methanol

: 26663-10-5
monopotassium salt of 1,2,4-triazole-3,5-dicarboxylic acid

A: 26663-15-0
dimethyl 1H-1,2,4-triazole-3,5-dicarboxylate

B: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

Conditions

Conditions	Yield
With hydrogenchloride at 0℃; for 2h;	A 17% B 15%

...Expand

: 67-56-1
methanol

: 3641-08-5
1,2,4-triazole-3-carboxamide

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

Conditions

Conditions	Yield
With hydrogenchloride In water at 80℃; for 4h;

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

: 13035-61-5
1,2,3,5-tetraacetylribose

: 57198-04-6, 39925-10-5
1-(2,3,5-tri-O-acetyl-β-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxylic acid methyl ester

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In methanol	95%
With toluene-4-sulfonic acid In ethanol	92%
With toluene-4-sulfonic acid In 2-methyl-propan-1-ol	92%

: 930-68-7
cyclohexenone

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

: methyl 1-(3-oxocyclohexyl)-1H-1,2,4-triazole-3-carboxylate

Conditions

Conditions	Yield
With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In acetonitrile at 23℃; for 1h; Michael Addition;	95%

: 1,2,3-tri-O-acetyl-α,β-D-ribofuranose-5-[phenylbis(isoamyl-L-aspartyl)]phosphate

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

: 1-(methyl 1H-1,2,4-triazole-3-carboxylate-1-yl)-2',3'-di-O-acetyl-β-D-ribofuranose-5-[phenylbis(isoamyl-L-aspartyl)]phosphate

Conditions

Conditions	Yield
With tin(IV) chloride In 1,2-dichloro-ethane at 20℃; for 24h; Vorbrueggen Nucleoside Synthesis; diastereoselective reaction;	92%

: 108-91-8
cyclohexylamine

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

: N-cyclohexyl-1H-1,2,4-triazole-3-carboxamide

Conditions

Conditions	Yield
With trimethylaluminum In toluene at 0℃; for 9h; Inert atmosphere; Reflux;	92%

: 4928-88-5
methyl 1H-1,2,4-triazole-3-carboxylate

: 21732-98-9
1H-[1,2,4]triazole-3-carboxylic acid hydrazide

Conditions

Conditions	Yield
With hydrazine hydrate In methanol for 24h; Reflux;	91%

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Specification

The 1H-1,2,4-Triazole-5-carboxylicacid, methyl ester, with the CAS registry number 4928-88-5, has the systematic name of methyl 1H-1,2,4-triazole-5-carboxylate. It belongs to the following product categories: Aromatic Esters; Building Blocks; Heterocyclic Building Blocks; Triazoles. And the molecular formula of the chemical is C₄H₅N₃O₂.

The physical properties of 1H-1,2,4-Triazole-5-carboxylicacid, methyl ester are as followings: (1)ACD/LogP: -0.66; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.66; (4)ACD/LogD (pH 7.4): -0.77; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.34; (8)ACD/KOC (pH 7.4): 8.16; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 57.01 Å²; (13)Index of Refraction: 1.534; (14)Molar Refractivity: 28.64 cm³; (15)Molar Volume: 92 cm³; (16)Polarizability: 11.35×10^-24cm³; (17)Surface Tension: 63.5 dyne/cm; (18)Density: 1.38 g/cm³; (19)Flash Point: 125.5 °C; (20)Enthalpy of Vaporization: 52.29 kJ/mol; (21)Boiling Point: 283.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00307 mmHg at 25°C.

Uses of 1H-1,2,4-Triazole-5-carboxylicacid, methyl ester: It can react with 1,2-di-O-acetyl-5-O-benzoyl-3-deoxy-L-erythro-pentofuranose to produce methyl 1-(2-O-acetyl-5-O-benzoyl-3-deoxy-b-L-ribofuranosyl)-1,2,4-triazole-3-carboxylate. This reaction will need reagent bis(p-nitrophenyl)phosphate. The reaction time is 25 minutes with temperature of 77°C, and the yield is about 92%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ncnn1
(2)InChI: InChI=1/C4H5N3O2/c1-9-4(8)3-5-2-6-7-3/h2H,1H3,(H,5,6,7)
(3)InChIKey: QMPFMODFBNEYJH-UHFFFAOYAX