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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 Weight:
99.09700000000001 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)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 99.10 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(N)NC1N None | Legacy Database |
| cas-inchi | InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=PKWIYNIDEDLDCJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 205 °C (decomp) None | Legacy Database |
| cas-name | 3,5-Diamino-1,2,4-triazole None | Legacy Database |
| LogP | -1.3701600000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 99.09700000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 99.05449515999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 5 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 | 95.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.20350000000001 | RDKit |
