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1,3,5-Triazine-2,4-Diamine
CAS: 504-08-5 | C3H5N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
504-08-5
Molecular Formula:
C3H5N5
Molecular Mass:
111.11 g/mol
Names and Synonyms:
1,3,5-Triazine-2,4-Diamine
1,3,5-Triazine-2,4-diamine
s-Triazine, 2,4-diamino-
Formoguanamine
Guanamine
2,6-Diamino-s-triazine
2,4-Diamino-s-triazine
4,6-Diamino-s-triazine
Diamino-s-triazine
2,4-Diamino-1,3,5-triazine
2,6-Diamino-1,3,5-triazine
NSC 251
D 2227
Identifiers:
SMILES:
N=c1nc[nH]c(=N)[nH]1
InChI:
InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8)
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.11 g/mol | CAS Common Chemistry |
| 111.10799999999999 g/mol | RDKit | |
| 111.05449515999999 g/mol | RDKit | |
| Canonical SMILES | N=1C=NC(=NC1N)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H5N5/c4-2-6-1-7-3(5)8-2/h1H,(H4,4,5,6,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=VZXTWGWHSMCWGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 1,3,5-Triazine-2,4-diamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.16999999999999 Ų | RDKit |
| LogP | -1.30326 | RDKit |
| Molar Refractivity | 24.647800000000007 | RDKit |
