4-amino-5-hydrazinyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 58537
• Molecular Formular: C2H6N6S
• Molecular Mass: 146.17424
• Monoisotopic Mass: 146.03746522
• SMILES: n1c(n(c(n1)S)N)NN
• Canonical SMILES: Nn1c(NN)nnc1S
• InChI: InChI=1S/C2H6N6S/c3-5-1-6-7-2(9)8(1)4/h3-4H2,(H,5,6)(H,7,9)
• InChIKey: RDIMQHBOTMWMJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-hydrazinyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-hydrazinyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-hydrazino-4H-1,2,4-triazole-3-thiol; 4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole; 4-Amino-5-hydrazino-1,2,4-triazole-3-thiol; Purpald®; 4-amino-5-hydrazinyl-4H-1,2,4-triazole-3-thiol; 4-Amino-3-hydrazino-1,2,4-triazole-5-thiol; 4-Amino-3-hydrazino-5-mercapto-1,2,4-triazole; 4-amino-3-hydrazino-1,2,4-triazol-5-thiol; 4-氨基-3-肼基-5-巯基-1,2,4-三唑; 4-氨基-5-肼基-1,2,4-三唑-3-硫醇; 4-氨基-3-肼基-5-巯基-1,2,4-三唑

Database IDs

• CAS Number: 1750-12-5
• EC Number: 217-135-8
• MDL Number: MFCD00003098
• Beilstein Number: 134867
• PubChem SID: 24850011; 162063300; 24846146
• PubChem CID: 2723946

CALCULATED PROPERTIES

• Log P: -1.2179251
• Molar Refractivity: 41.7869 cm^3
• Polarizability: 13.135777 Å^3
• Polar Surface Area: 94.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.4928493
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2321383
• LogD (pH = 7.4): -1.4621869

PROPERTIES

Physical Property

• Melting Point: 228-230 °C (dec.)(lit.); ca 220°C dec.

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: UN1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H228-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P241-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (N); ≥99%; 98%; 99+%
• Grade: purum
• Empirical Formula (Hill Notation): C2H6N6S

DETAILS

Sigma Aldrich - 162892

Application
Reagent for the determination of aldehydes1 and other reactive chemicals.2 Derivatizes neutral monosaccharides in HPLC.3
Packaging
25, 100 g in poly bottle
5 g in glass bottle
Legal Information
Purpald is a registered trademark of Sigma-Aldrich Co. LLC

Sigma Aldrich - 08095

Other Notes
A sensitive and specific reagent for aldehydes1
Legal Information
Purpald is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• Reagent for the detection and classification of aldehydes: Chem. Commun., 1719 (1970); J. Chem. Educ., 55, 206 (1978). The reagent gives no color reaction with ketones.