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4928-88-5

Basic Information
CAS No.: 4928-88-5
Name: 1H-1,2,4-Triazole-5-carboxylicacid, methyl ester
Article Data: 8
Cas Database
Molecular Structure:
Molecular Structure of 4928-88-5 (1H-1,2,4-Triazole-5-carboxylicacid, methyl ester)
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
Solubility: N/A
Appearance: white crystalline powder
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: N/A
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
ConditionsYield
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
ConditionsYield
at 50℃; for 3h;91.2%
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
ConditionsYield
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
ConditionsYield
With hydrogenchloride at 0℃; for 2h;A 17%
B 15%
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
ConditionsYield
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
ConditionsYield
With toluene-4-sulfonic acid In methanol95%
With toluene-4-sulfonic acid In ethanol92%
With toluene-4-sulfonic acid In 2-methyl-propan-1-ol92%
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With hydrazine hydrate In methanol for 24h; Reflux;91%
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  • METHYL 1H-1,2,4-TRIAZOLE-3-CARBOXYLATE    Triazole derivatives  CAS NO.4928-88-5

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  • 4-TRIAZOLE-3-CARBOXYLIC ACID METHYLESTER

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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