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Tetrazole

Athanor · official

CH2N4 · 70.05 g/mol

IUPAC name: 2H-tetrazole

Also called carboxylic acid bioisostere

Rings
Open in Athanor
The structure of Tetrazole
Drawn from its SMILES with RDKit
ExplosiveOxidizerHarmful or irritantDanger(Deleted) Explosive; mass explosion hazard · May intensify fire; oxidizer · Causes skin irritation · Causes serious eye irritation

Names and identifiers

IUPAC name
2H-tetrazole
Synonyms
carboxylic acid bioisostere, 1H-Tetrazole, Tetraazacyclopentadiene
+ 34 more

1,2,3,4-tetrazole, D34J7PAT68, NSC 36712, NSC-36712, DTXSID5075280, CHEBI:33193, RefChem:79967, DTXCID9037876, 206-023-4, 2H-Tetrazole, 1-H-Tetrazole, MFCD00005247, 1H-Tetrazole (~0.3M in Acetonitrile), CH2N4, 1tetrazole, racemic tetrazole, 1H-tetrazol, 2H-Tetrazole; 1H-TZ; 2,3,4-Triazapyrrole; NSC 36712; Tetraazacyclopentadiene, 1H-Tetraazole #, NSC36712, EINECS 206-023-4, SCHEMBL230, SCHEMBL877, SCHEMBL6606, UNII-D34J7PAT68, SCHEMBL13639, SCHEMBL29478, SCHEMBL30779, 1H-1,2,3,4-tetrazol, 2H-1,2,3,4-tetrazole, SCHEMBL348638, SCHEMBL435092, 2,3,4-TRIAZAPYRROLE, orb1220038

Molecular formula
CH2N4
Empirical formula
CH2N4
Molecular weight
70.05 g/mol
Exact mass
70.02795
CAS number
288-94-8
PubChem CID
67519
Canonical SMILES
C1=NNN=N1
Isomeric SMILES
C1=NNN=N1
InChI
InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)
InChIKey
KJUGUADJHNHALS-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Appearance
1H-tetrazole is an odorless white to light-yellow crystalline powder. Mp:1 55-157 °C. When heated to decomposition it emits toxic oxides of nitrogen fumes. Can explode if exposed to shock or heat from friction or fire. The primary hazard is from blast effect where the entire load can explode instantaneously and not from flying projectiles and fragments.[1]

Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.

Calculated

Heavy atoms
5
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
0
TPSA (Ų)
54.5
Formal charge
0
XLogP3
-0.5 PubChem
Complexity
26 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C17.15%
  • H2.88%
  • N79.98%

Isotope pattern

100%70.0282.6%71.028

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
-0.8 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.51 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
4.17 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 70.05
  • log P ≤ 5 (Crippen): -0.8
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Danger

Most widely reported: 10 company reports to ECHA. Source [2].

  • Explosive
  • Oxidizer
  • Harmful or irritant
  • H201(Deleted) Explosive; mass explosion hazard (80% of reports)
  • H272May intensify fire; oxidizer (50% of reports)
  • H315Causes skin irritation (20% of reports)
  • H319Causes serious eye irritation (20% of reports)

Precautionary statements: P210, P220, P230, P240, P250, P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P370+P378, P370+P380, P372, P373, P401, P501

View all classifications (2)
  • [2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 20% (2 of 10) of reports.
  • [2] European Chemicals Agency (ECHA) · 10 reports · DangerH201, H272, H315, H319

First aid

  • Excerpt from ERG Guide 112 [Explosives - Division 1.1, 1.2, 1.3 or 1.5]: Refer to the "General First Aid" section. (ERG, 2024)[1]

Safety data sheets on the supplier’s page: Yuhao Chemical, A2B Chem, RR Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.