Back to Search
3,5-Diamino-1,2,4-Triazole
CAS: 1455-77-2 | C2H5N5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1455-77-2
Molecular Formula:
C2H5N5
Molecular Mass:
99.10 g/mol
Names and Synonyms:
3,5-Diamino-1,2,4-Triazole
1H-1,2,4-Triazole-3,5-diamine
Guanazole
3,5-Diamino-1,2,4-triazole
3,5-Diamino-s-triazole
NSC 1895
3,5-Diamino-1H-1,2,4-triazole
NSC 166592
NSC 167391
NSC 167392
Identifiers:
SMILES:
N=c1[nH][nH]c(=N)[nH]1
InChI:
InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
Key Properties
Melting Point
205 °C (decomp)
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 | 99.10 g/mol | CAS Common Chemistry |
| 99.09700000000001 g/mol | RDKit | |
| 99.05449515999999 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(N)NC1N | CAS Common Chemistry |
| InChI | InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=PKWIYNIDEDLDCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C (decomp) | CAS Common Chemistry |
| Name | 3,5-Diamino-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.07 Ų | RDKit |
| LogP | -1.3701600000000003 | RDKit |
| Molar Refractivity | 21.20350000000001 | RDKit |
