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)
- IUPAC Standard InChIKey: NSPMIYGKQJPBQR-UHFFFAOYSA-N
- 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
The 3d structure may be viewed using Java or Javascript. - Species with the same structure:
- Other names: s-Triazole; 1,2,4-Triazole; 1,2,4-1H-Triazole; CGA-71019; Pyrrodiazole
- Information on this page:
- Other data available:
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Reaction thermochemistry data
Go To: Top, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled as indicated in comments:
B - John E. Bartmess
RCD - Robert C. Dunbar
ALS - Hussein Y. Afeefy, Joel F. Liebman, and Stephen E. Stein
Note: Please consider using the reaction search for this species. This page allows searching of all reactions involving this species. A general reaction search form is also available. Future versions of this site may rely on reaction search pages in place of the enumerated reaction displays seen below.
Individual Reactions
C2H2N3- + =
By formula: C2H2N3- + H+ = C2H3N3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 344.2 ± 2.1 | kcal/mol | G+TS | Taft, 1991 | gas phase; B |
| Quantity | Value | Units | Method | Reference | Comment |
| ΔrG° | 336.9 ± 2.0 | kcal/mol | IMRE | Taft, 1991 | gas phase; B |
+
= (
•
)
By formula: Na+ + C2H3N3 = (Na+ • C2H3N3)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 29.6 ± 1.2 | kcal/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
Free energy of reaction
| ΔrG° (kcal/mol) | T (K) | Method | Reference | Comment |
|---|---|---|---|---|
| 0.0 | 0. | CIDT | Rodgers and Armentrout, 2000 | RCD |
+
=
+
By formula: C4H5N3O + H2O = C2H3N3 + C2H4O2
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -7.29 ± 0.06 | kcal/mol | Cm | Wadso, 1960 | solid phase; Heat of hydrolysis; ALS |
+
=
+
By formula: C4H11N + C4H5N3O = C6H13NO + C2H3N3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -20.50 ± 0.06 | kcal/mol | Cm | Wadso, 1962 | solid phase; ALS |
=
By formula: C2H3N3 = C2H3N3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 2.8 | kcal/mol | Eqk | Mauret, Fayet, et al., 1973 | liquid phase; solvent: Benzene; ALS |
+
=
+
By formula: C4H5N3O + C6H7N = C8H9NO + C2H3N3
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | -17.28 ± 0.08 | kcal/mol | Cm | Wadso, 1962 | solid phase; ALS |
+
= (
•
)
By formula: Li+ + C2H3N3 = (Li+ • C2H3N3)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 45.7 ± 1.9 | kcal/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
+
= (
•
)
By formula: K+ + C2H3N3 = (K+ • C2H3N3)
| Quantity | Value | Units | Method | Reference | Comment |
|---|---|---|---|---|---|
| ΔrH° | 20.8 ± 1.2 | kcal/mol | CIDT | Rodgers and Armentrout, 2000 | RCD |
References
Go To: Top, Reaction thermochemistry data, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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]
Wadso, 1960
Wadso, I.,
Heats of hydrolysis of N-acetylated imidazole, 1,2,4-triazole and tetrazole,
Acta Chem. Scand., 1960, 14, 903-908. [all data]
Wadso, 1962
Wadso, I.,
Heats of aminolysis and hydrolysis of some N-acetyl compounds and of acetic anhydride,
Acta Chem. Scand., 1962, 16, 471-478. [all data]
Mauret, Fayet, et al., 1973
Mauret, P.; Fayet, J.P.; Fabre, M.; Elguero, J.; Pardo, M.d.C.,
Tautomerism study of υ-triazole from dipolar moment measurements,
J. Chim. Phys. Phys.-Chim. Biol., 1973, 70, 1483-1485. [all data]
Notes
Go To: Top, Reaction thermochemistry data, 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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