4H-1,2,4-triazole

• ChemBase ID: 3255
• Molecular Formular: C2H3N3
• Molecular Mass: 69.06532
• Monoisotopic Mass: 69.03269711
• SMILES: c1[nH]cnn1
• Canonical SMILES: [nH]1cnnc1
• InChI: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
• InChIKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H-1,2,4-triazole; 1H-1,2,4-triazole
• IUPAC Traditional name: @1,2,4-triazole; 1H-1,2,4-triazole; 4H-1,2,4-triazole
• Synonyms: 1,2,4-Triazole; Pyrrodiazole; 1,2,4-Triazole; 1,2,4-triazole pyrrodiazole; 1H-1,2,4-Triazole 97%; 1H-1,2,4-Triazole; 4H-1,2,4-triazole; 1,2,4-三氮唑; 1,2,4-三唑

Database IDs

• CAS Number: 288-88-0
• EC Number: 206-022-9
• MDL Number: MFCD00005228
• Beilstein Number: 104767
• Merck Index: 149605
• PubChem SID: 46507691; 160966697; 24900056; 24897377
• PubChem CID: 9257
• CHEBI ID: 46077
• CHEMBL: 15571
• Chemspider ID: 8900
• Wikipedia Title: 1,2,4-Triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.998789
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4096006
• LogD (pH = 7.4): -0.41967624
• Log P: -0.40908983
• Molar Refractivity: 18.9195 cm^3
• Polarizability: 6.2979975 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.8
• LOG S: 0.92
• Solubility (Water): 5.69e+02 g/l

PROPERTIES

Physical Property

• Solubility: very soluble in water
• Apperance: white solid
• Melting Point: 115 - 117°C; 116-120 °C; 118-122°C; 118-122°C; 119-121 °C; 119-121 °C(lit.); 120 °C; Decomposition at 240 - 250 °C; 120-121
• Boiling Point: 150 °C at 27 hPa; 260; 260 °C(lit.); 260°C; 260°C
• Flash Point: 140; 158°C(316°F); 170 °C (closed cup and DIN 51758)
• Density: 1.148 g/cm^3 at 130 °C
• Vapor Pressure: .00215 hPa at 20 °C
• Hydrophobicity(logP): -1.046
• pKa: 2.2
• pKb: 10.3

Safety Information

• Storage Condition: 2-8°C
• Storage Warning: Harmful/Irritant/Teratogenic
• RTECS: XZ3806000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-36-63; 63-22-36; R:22-36-63
• Safety Statements: 36/37; S:36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319-H361; H361-H302-H319
• GHS Precautionary statements: P280-P281-P305+P351+P338-P301+P312-P405-P501A; P281-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥98.0% (NT); ≥99.0% (NT); 95%; 95+%; 98%; 99%
• Grade: analytical standard; puriss.; purum
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C2H3N3

DETAILS

MP Biomedicals - 02103105

Crystalline

DrugBank - DB03594

Drug information: experimental

Sigma Aldrich - T46108

Frequently Asked Questions
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Packaging
25, 100, 500 g in poly bottle

REFERENCES

• 41, 1297 (2000).
• Bifunctional acylation catalyst, often superior to Imidazole, A10221, for esterification, amidation, etc. Has found limited use as a catalyst for low-racemization peptide bond formation: Proc. Chem. Soc., 266 (1963); Rec. Trav. Chim., 84, 213 (1965); Liebigs Ann. Chem., 691, 212 (1966). See Appendix 6.
• In a comparative study of 1- vs 4-alkylation using different bases it was found that the best yields of the 1-substituted regioisomers were obtained with DBU: Tetrahedron Lett.,