1H-1,2,4-Triazole

• Formula: C₂H₃N₃
• Molecular weight: 69.0653
• IUPAC Standard InChI: InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5) Copy

  
• IUPAC Standard InChIKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N Copy
• CAS Registry Number: 288-88-0
• Chemical structure:
  This structure is also available as a 2d Mol file or as a computed 3d SD file
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• Species with the same structure:
  • 4H-1,2,4-triazole
• Other names: s-Triazole; 1,2,4-Triazole; 1,2,4-1H-Triazole; CGA-71019; Pyrrodiazole
• Information on this page:
  • Gas phase ion energetics data
  • Gas Chromatography
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Ion clustering data
  • Mass spectrum (electron ionization)
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Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data evaluated as indicated in comments:
HL - Edward P. Hunter and Sharon G. Lias

Data compiled as indicated in comments:
B - John E. Bartmess
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi

Ionization energy determinations

De-protonation reactions

C₂H₂N₃^- +  =

By formula: C₂H₂N₃^- + H⁺ = C₂H₃N₃

Gas Chromatography

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

View large format table.

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Hunter and Lias, 1998
Hunter, E.P.; Lias, S.G., Evaluated Gas Phase Basicities and Proton Affinities of Molecules: An Update, J. Phys. Chem. Ref. Data, 1998, 27, 3, 413-656, https://doi.org/10.1063/1.556018 . [all data]

Palmer, Simpson, et al., 1981
Palmer, M.H.; Simpson, I.; Wheeler, J.R., Gas phase tautomerism in the triazoles and tetrazoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations, Z. Naturforsch. A:, 1981, 36, 1246. [all data]

Guimon, Pfister-Guillouzo, et al., 1980
Guimon, C.; Pfister-Guillouzo, G.; Bernardini, A.; Viallefont, P., A photoelectron study (HeI, HeII) of the tautomeric equilibrium of chloro- and bromo-1,2,4-triazoles, Tetrahedron, 1980, 36, 1071. [all data]

Cradock, Findlay, et al., 1973
Cradock, S.; Findlay, R.H.; Palmer, M.H., The molecular energy levels of the azoles: A study by photoelectron spectroscopy and ab initio molecular orbital calculations, Tetrahedron, 1973, 29, 2173. [all data]

Taft, 1991
Taft, R.W., , personal communication, Aug, 1991. [all data]

Zhuravleva, 2000
Zhuravleva, I.L., Evaluation of the polarity and boiling points of nitrogen-containing heterocyclic compounds by gas chromatography, Russ. Chem. Bull. (Engl. Transl.), 2000, 49, 2, 325-328, https://doi.org/10.1007/BF02494682 . [all data]

Golovnya, Kuz'menko, et al., 1999
Golovnya, R.V.; Kuz'menko, T.E.; Zhuravleva, I.L., Gas chromatographic indicator of the ability of five- and six-membered heterocyclic nitrogen-containing compounds for self-association in pure liquids, Russ. Chem. Bull. (Engl. Transl.), 1999, 48, 4, 726-729, https://doi.org/10.1007/BF02496256 . [all data]

Notes

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• Symbols used in this document:
  

  ΔrG°	Free energy of reaction at standard conditions
  ΔrH°	Enthalpy of reaction at standard conditions

• Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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