Back to Search
1,3,5-Triazine
CAS: 290-87-9 | C3H3N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
290-87-9
Molecular Formula:
C3H3N3
Molecular Weight:
81.07799999999999 g/mol
Names and Synonyms:
1,3,5-Triazine
Common Name
NSC 56189
Synonym
Vedita 250
Synonym
sym-Triazine
Synonym
Triazine
Synonym
Cyanidine
Synonym
s-Triazine
Synonym
1,3,5-Triazine
Synonym
Identifiers:
SMILES:
c1ncncn1
InChI:
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 81.07799999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 81.03269709599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.67 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.12840000000000007 | RDKit |
| molecular_mass | 81.08 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/1,3,5-Triazine None | Legacy Database |
| cas-boiling-point | 114 °C None | Legacy Database |
| cas-canonical-smile | N=1C=NC=NC1 None | Legacy Database |
| cas-density | 0.9418 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=JIHQDMXYYFUGFV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 86 °C None | Legacy Database |
| cas-name | 1,3,5-Triazine None | Legacy Database |
| wikipedia-name | 1,3,5-Triazine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 19.826999999999995 | RDKit |