1,3,5-Triazine
Athanor · official
C3H3N3 · 81.08 g/mol
Also called s-triazine, symmetric triazine, cyanidine
DangerHarmful if swallowed · Causes severe skin burns and eye damage · Causes skin irritation · Causes serious eye damage · May cause respiratory irritation · May damage fertility or the unborn childNames and identifiers
- IUPAC name
- 1,3,5-triazine
- Synonyms
- s-triazine, symmetric triazine, cyanidine
+ 36 more
s-Triazine, EINECS 206-028-1, UNII-8B5F4CM81E, NSC 56189, 8B5F4CM81E, S-TRIAZINE [MI], NSC-56189, s-Triazine-(1,3,5), DTXSID7052785, TRIAZINE, 1,3,5-, CHEBI:30259, RefChem:72302, DTXCID3031361, InChI=1/C3H3N3/c1-4-2-6-3-5-1/h1-3, JIHQDMXYYFUGFV-UHFFFAOYSA-N, sym-Triazine, Vedita 250, MFCD00006044, NSC56189, 1,5-Triazine, s-Triazine, 97%, SCHEMBL2941, SCHEMBL13281, CHEMBL15698, SCHEMBL216054, SCHEMBL302859, AKOS015891360, CS-W005474, FT15903, SB73673, DA-07287, SY031707, NS00006449, EN300-73629, F234994, Q751744
- Molecular formula
- C3H3N3
- Empirical formula
- CHN
- Molecular weight
- 81.08 g/mol
- Exact mass
- 81.03270
- CAS number
- 290-87-9
- PubChem CID
- 9262
- Canonical SMILES
- C1=NC=NC=N1
- Isomeric SMILES
- C1=NC=NC=N1
- InChI
- InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
- InChIKey
- JIHQDMXYYFUGFV-UHFFFAOYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 6
- Rings
- 1
- Aromatic rings
- 1
- Fraction sp³ carbons (Fsp3)
- 0
- H-bond donors
- 0
- H-bond acceptors
- 3
- Rotatable bonds
- 0
- TPSA (Ų)
- 38.7
- Formal charge
- 0
- XLogP3
- 0 PubChem
- Complexity
- 21 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- D3h of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C44.44%
- H3.73%
- N51.83%
Isotope pattern
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
- -0.13 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -1 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.76 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 81.08
- log P ≤ 5 (Crippen): -0.13
- H-bond donors ≤ 5: 0
- 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: 46 company reports to ECHA. Source [1].
- Corrosive
- Harmful or irritant
- Health hazard
- H302Harmful if swallowed (97.8% of reports)
- H314Causes severe skin burns and eye damage (13% of reports)
- H315Causes skin irritation (87% of reports)
- H318Causes serious eye damage (89.1% of reports)
- H335May cause respiratory irritation (87% of reports)
- H360May damage fertility or the unborn child (15.2% of reports)
Precautionary statements: P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P362+P364, P363, P403+P233, P405, P501
Safety data sheets on the supplier’s page: Finetech Industry Limited, Accel Scientific, J&H Chemical Co.,ltd.
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRNMRShiftDB
- 1H NMRSpectraBase
- 13C NMRSpectraBase
- 15N NMRSpectraBase
- GC-MSNIST Mass Spectrometry Data Center · NIST Mass Spectrometry Data Center · SpectraBase (CH7)
- FTIRSpectraBase (Mull)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
- RamanSpectraBase (Bruker MultiRAM Stand Alone FT-Raman Spectrometer · FT-Raman)
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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
- [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.