3-nitro-1H-1,2,4-triazole

• ChemBase ID: 58273
• Molecular Formular: C2H2N4O2
• Molecular Mass: 114.06288
• Monoisotopic Mass: 114.01777532
• SMILES: c1([N+](=O)[O-])nc[nH]n1
• Canonical SMILES: [O-][N+](=O)c1n[nH]cn1
• InChI: InChI=1S/C2H2N4O2/c7-6(8)2-3-1-4-5-2/h1H,(H,3,4,5)
• InChIKey: KUEFXPHXHHANKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-1H-1,2,4-triazole; 3-nitro-4H-1,2,4-triazole
• IUPAC Traditional name: 3-nitro-1H-1,2,4-triazole; 3-nitro-4H-1,2,4-triazole
• Synonyms: 3-Nitro-1,2,4-triazole; 3-Nitro-1H-1,2,4-triazole; 3-Nitro-1H-1,2,4-triazole; 3-NITRO-1,2,4-TRIAZOLE; 3-nitro-4H-1,2,4-triazole; 3-Nitro-1H-1,2,4-triazole; NSC 133107; 3-NTR; 3-硝基-1,2,4-三唑; 3-硝基-1H-1,2,4-三唑

Database IDs

• CAS Number: 24807-55-4
• EC Number: 246-468-1
• MDL Number: MFCD00009749
• Beilstein Number: 607167
• PubChem SID: 162063036; 24854330
• PubChem CID: 90614

CALCULATED PROPERTIES

• Acid pKa: 9.703439
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20965375
• LogD (pH = 7.4): 0.20757015
• Log P: 0.20968038
• Molar Refractivity: 25.186 cm^3
• Polarizability: 8.4463 Å^3
• Polar Surface Area: 84.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Solid
• Melting Point: 172 - 173°C; 210 °C (dec.)(lit.); 210°C; 215-216°C dec.; ca 215°C dec.
• Hydrophobicity(logP): -0.909

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (T); 95%; 96%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C2H2N4O2

DETAILS

MP Biomedicals - 02155931

Oligonucleotide reagent.

Sigma Aldrich - N3759

Packaging
Packaged under Argon and sealed with PTFE-faced septum.

Sigma Aldrich - 241792

Packaging
5 g in glass bottle

Toronto Research Chemicals - N585000

Used in oligonucleotide synthesis. Also a radiosensitizer of hypoxic cells in vitro.

REFERENCES

• Nagao, Y., et al.: Chem. Pharm. Bull., 37, 1951 (1989)
• Takaoka, M., et al.: J. Vet. Med. Sci., 56, 341 (1989)