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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 Mass:
84.08 g/mol
Names and Synonyms:
4-Amino-1,2,4-Triazole
4H-1,2,4-Triazol-4-amine
4H-1,2,4-Triazole, 4-amino-
4-Amino-1,2,4-triazole
4-Amino-1,2,4(4H)-triazole
4-Amino-4H-1,2,4-triazole
1-Amino-1H-1,3,4-triazole
1-Amino-1,3,4-triazole
1,2,4-Triazol-4-amine
1,2,4-Triazol-4-ylamine
1,2,4-Triazole-4-amine
NSC 3263
NSC 7242
A 1137
Identifiers:
SMILES:
Nn1cnnc1
InChI:
InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2
Key Properties
Melting Point
81 °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 | 84.08 g/mol | CAS Common Chemistry |
| 84.082 g/mol | RDKit | |
| 84.04359612799999 g/mol | RDKit | |
| Canonical SMILES | N=1N=CN(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FMCUPJKTGNBGEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81 °C | CAS Common Chemistry |
| Name | 4-Amino-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.730000000000004 Ų | RDKit |
| LogP | -1.0081000000000004 | RDKit |
| Molar Refractivity | 20.1724 | RDKit |
