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
  • Ion clustering data
  • Mass spectrum (electron ionization)
  • References
  • Notes
• Other data available:
  • Gas phase thermochemistry data
  • Condensed phase thermochemistry data
  • Phase change data
  • Reaction thermochemistry data
  • Gas Chromatography
• Options:
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Gas phase ion energetics data

Go To: Top, Ion clustering data, Mass spectrum (electron ionization), References, Notes

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

Ion clustering data

Go To: Top, Gas phase ion energetics data, Mass spectrum (electron ionization), References, Notes

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

Data compiled by: Robert C. Dunbar

Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. Searches may be limited to ion clustering reactions. A general reaction search form is also available.

Clustering reactions

 +  = ( • )

By formula: K⁺ + C₂H₃N₃ = (K⁺ • C₂H₃N₃)

 +  = ( • )

By formula: Li⁺ + C₂H₃N₃ = (Li⁺ • C₂H₃N₃)

 +  = ( • )

By formula: Na⁺ + C₂H₃N₃ = (Na⁺ • C₂H₃N₃)

Free energy of reaction

Mass spectrum (electron ionization)

Go To: Top, Gas phase ion energetics data, Ion clustering data, References, Notes

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

Spectrum

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Additional Data

References

Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), Notes

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]

Rodgers and Armentrout, 2000
Rodgers, M.T.; Armentrout, P.B., Noncovalent Metal-Ligand Bond Energies as Studied by Threshold Collision-Induced Dissociation, Mass Spectrom. Rev., 2000, 19, 4, 215, https://doi.org/10.1002/1098-2787(200007)19:4<215::AID-MAS2>3.0.CO;2-X . [all data]

Notes

Go To: Top, Gas phase ion energetics data, Ion clustering data, Mass spectrum (electron ionization), References

• Symbols used in this document:
  

  T	Temperature
  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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