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Molecule
1,3,5-Triazin-2-Amine
CAS: 4122-04-7 · C3H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4122-04-7
- Molecular Formula
- C3H4N4
- Molecular Mass
- 96.09 g/mol
Identifiers
CAS Registry Number
4122-04-7
SMILES
N=c1ncnc[nH]1
InChI Key
KCZIUKYAJJEIQG-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7)
Names and Synonyms
- 1,3,5-Triazin-2-Amine Systematic Name
- 1,3,5-Triazin-2-amine Synonym
- s-Triazine, 2-amino- Synonym
- Aminotriazine Synonym
- 2-Amino-1,3,5-triazine Synonym
- 2-Amino-s-triazine Synonym
- NSC 54656 Synonym
- Amino-1,3,5-triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.09 g/mol | CAS Common Chemistry |
| 96.09299999999999 g/mol | RDKit | |
| 96.093 g/mol | RDKit | |
| Boiling Point | 195-205 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C=NC(=NC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=KCZIUKYAJJEIQG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224 °C (decomp) | CAS Common Chemistry |
| Name | 1,3,5-Triazin-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.42 Ų | RDKit |
| LogP | -0.7158300000000002 | RDKit |
| -0.7158 | RDKit | |
| Molar Refractivity | 22.2374 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 96.04359612799999 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.
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MW = 96.09 g/mol. Edit any field — others recompute live.
