2H-1,2,3-triazole

• ChemBase ID: 78355
• Molecular Formular: C2H3N3
• Molecular Mass: 69.06532
• Monoisotopic Mass: 69.03269711
• SMILES: n1ncc[nH]1
• Canonical SMILES: c1cnn[nH]1
• InChI: InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
• InChIKey: QWENRTYMTSOGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,2,3-triazole; 1H-1,2,3-triazole
• IUPAC Traditional name: 2H-1,2,3-triazole; 1,2,3-triazole
• Synonyms: 1,2,3-triazole; 1,2,3-Triazole; 1H-1,2,3-Triazole; 1H-1,2,3-Triazole 98%; v-Triazole (7CI,8CI); 2,3-Diazapyrrole; 2H-1,2,3-Triazole; Osotriazole; Pyrrodiazole; Triazacyclopentadiene; 1H-1,2,3-Triazole; 1H-1,2,3-三唑; 1H-1,2,3-三氮唑

Database IDs

• CAS Number: 288-36-8
• MDL Number: MFCD00014490
• Beilstein Number: 104766
• PubChem SID: 162043124; 24860165
• PubChem CID: 67516
• CHEBI ID: 35566
• Chemspider ID: 60839
• Wikipedia Title: 1,2,3-Triazole

CALCULATED PROPERTIES

• Acid pKa: 9.221295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10353761
• LogD (pH = 7.4): -0.10990228
• Log P: -0.10344604
• Molar Refractivity: 18.1024 cm^3
• Polarizability: 6.3024163 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; very soluble in water
• Apperance: colorless liquid; Pale Yellow Oil
• Melting Point: 23 - 25°C; 23-25 °C; 23-25 °C(lit.); 23-25°C; 23-25°C
• Boiling Point: 203 °C/752 mmHg(lit.); 203°C; 203°C/752mm; 208°C
• Flash Point: 107 °C; 107°C(224°F); 224.6 °F
• Density: 1.192; 1.192 g/mL at 25 °C(lit.)
• Refractive Index: 1.498; 1.4980; n20/D 1.498(lit.)
• Hydrophobicity(logP): -0.186
• pKa: 1.2
• pKb: 9.4

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C2H3N3

DETAILS

Sigma Aldrich - 333662

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - T767390

A basic 5-membered aromatic heterocycle used as a building block for more complex pharmaceutical compounds. There have been recent studies that showed antitumor, antiinflammatory, analgesic, antifungal, antibacterial and antiviral activities in bioactive

REFERENCES

• Pibiri, I. et al.: Curr. Bioact. Comp., 6, 208 (2010)
• In weakly alkaline (bicarbonate) solution, this and other azoles promote the Baylis Hillman reaction (see 1,4-Diazabicyclo[2.2.2]octane, A14003), giving high yields with short reaction times: Tetrahedron Lett., 45, 5171 (2006).