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Molecule
3,5-Diamino-1,2,4-Triazole
CAS: 1455-77-2 · C2H5N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1455-77-2
- Molecular Formula
- C2H5N5
- Molecular Mass
- 99.10 g/mol
Identifiers
CAS Registry Number
1455-77-2
SMILES
N=c1[nH][nH]c(=N)[nH]1
InChI Key
PKWIYNIDEDLDCJ-UHFFFAOYSA-N
InChI
InChI=1S/C2H5N5/c3-1-5-2(4)7-6-1/h(H5,3,4,5,6,7)
Names and Synonyms
- 3,5-Diamino-1,2,4-Triazole Synonym
- 1H-1,2,4-Triazole-3,5-diamine Synonym
- Guanazole Synonym
- 3,5-Diamino-1,2,4-triazole Synonym
- 3,5-Diamino-s-triazole Synonym
- NSC 1895 Synonym
- 3,5-Diamino-1H-1,2,4-triazole Synonym
- NSC 166592 Synonym
- NSC 167391 Synonym
- NSC 167392 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.10 g/mol | CAS Common Chemistry |
| 99.09700000000001 g/mol | RDKit | |
| 99.097 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 |
| -1.3702 | RDKit | |
| Molar Refractivity | 21.20350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 99.05449515999999 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.
External Resources
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MW = 99.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H5N5.
