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4-Amino-1,2,4-Triazole
CAS: 584-13-4 | C2H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
584-13-4
Molecular Formula:
C2H4N4
Molecular Weight:
84.082 g/mol
Names and Synonyms:
4-Amino-1,2,4-Triazole
Common Name
A 1137
Synonym
NSC 7242
Synonym
NSC 3263
Synonym
1,2,4-Triazole-4-amine
Synonym
1,2,4-Triazol-4-ylamine
Synonym
1,2,4-Triazol-4-amine
Synonym
1-Amino-1,3,4-triazole
Synonym
1-Amino-1H-1,3,4-triazole
Synonym
4-Amino-4H-1,2,4-triazole
Synonym
4-Amino-1,2,4(4H)-triazole
Synonym
4-Amino-1,2,4-triazole
Synonym
4H-1,2,4-Triazole, 4-amino-
Synonym
4H-1,2,4-Triazol-4-amine
Synonym
Identifiers:
SMILES:
Nn1cnnc1
InChI:
InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2
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 | 84.08 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=CN(N)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=FMCUPJKTGNBGEC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 81 °C None | Legacy Database |
| cas-name | 4-Amino-1,2,4-triazole None | Legacy Database |
| LogP | -1.0081000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.082 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.04359612799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 56.730000000000004 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.1724 | RDKit |