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Molecule
1,3,5-Triazine
CAS: 290-87-9 · C3H3N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 290-87-9
- Molecular Formula
- C3H3N3
- Molecular Mass
- 81.08 g/mol
Identifiers
CAS Registry Number
290-87-9
SMILES
c1ncncn1
InChI Key
JIHQDMXYYFUGFV-UHFFFAOYSA-N
InChI
InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
Names and Synonyms
- 1,3,5-Triazine Systematic Name
- 1,3,5-Triazine Synonym
- s-Triazine Synonym
- Cyanidine Synonym
- Triazine Synonym
- sym-Triazine Synonym
- Vedita 250 Synonym
- NSC 56189 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 81.08 g/mol | CAS Common Chemistry |
| 81.07799999999999 g/mol | RDKit | |
| 81.078 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9418 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Triazine | CAS Common Chemistry |
| Boiling Point | 114 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC=NC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JIHQDMXYYFUGFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 1,3,5-Triazine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.67 Ų | RDKit |
| 37.08 Ų | chempirical lib | |
| LogP | -0.12840000000000007 | RDKit |
| -0.1284 | RDKit | |
| Molar Refractivity | 19.826999999999995 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 81.03269709599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 81.08 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
