Molecular properties
- Formula
- C2H2N4O2
- Molar mass
- 114.06 g·mol−1
- Exact mass
- 114.0178 Da
- 4
- PubChem CID
- 15311935
Molecule record
1-nitrotriazole
C2H2N4O2
114.06 g/mol
Loading structure
Functional groups
Nitro compound
Physical properties
No source-backed physical properties are curated for this molecule yet.
Common names and synonyms
- 3-nitrotriazole
- SCHEMBL246
- SCHEMBL2890294
Structure identifiers
- Canonical SMILES
- O=[N+]([O-])n1ccnn1
- Isomeric SMILES
- C1=CN(N=N1)[N+](=O)[O-]
- InChI
- InChI=1S/C2H2N4O2/c7-6(8)5-2-1-3-4-5/h1-2H
- InChIKey
- FRXWSJKQUOUMOH-UHFFFAOYSA-N
- PubChem CID
- 15311935
Spectroscopy
Tabs appear only for spectra stored with clear provenance.
No redistributable or simulated spectroscopy record is attached yet.
Simulated NMR
On-demand educational prediction for 1-nitrotriazole; not experimental data.
Simulated EI mass spectrum
On-demand educational fragmentation for 1-nitrotriazole; not experimental data.
Sources
Molecule identity
Retrieved 8/20/2026. Reuse status is summarized by the badge; open the source for full details.