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1,3,5-Triazin-2-Amine
CAS: 4122-04-7 | C3H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4122-04-7
Molecular Formula:
C3H4N4
Molecular Weight:
96.09299999999999 g/mol
Names and Synonyms:
1,3,5-Triazin-2-Amine
Common Name
Amino-1,3,5-triazine
Synonym
NSC 54656
Synonym
2-Amino-s-triazine
Synonym
2-Amino-1,3,5-triazine
Synonym
Aminotriazine
Synonym
s-Triazine, 2-amino-
Synonym
1,3,5-Triazin-2-amine
Synonym
Identifiers:
SMILES:
N=c1ncnc[nH]1
InChI:
InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7)
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 | 96.09299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.04359612799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 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 | 65.42 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7158300000000002 | RDKit |
| molecular_mass | 96.09 g/mol | Legacy Database |
| cas-boiling-point | 195-205 °C None | Legacy Database |
| cas-canonical-smile | N=1C=NC(=NC1)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N4/c4-3-6-1-5-2-7-3/h1-2H,(H2,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=KCZIUKYAJJEIQG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 224 °C (decomp) None | Legacy Database |
| cas-name | 1,3,5-Triazin-2-amine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.2374 | RDKit |