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3-Amino-1,2,4-Triazole
CAS: 61-82-5 | C2H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61-82-5
Molecular Formula:
C2H4N4
Molecular Mass:
84.08 g/mol
Names and Synonyms:
3-Amino-1,2,4-Triazole
1H-1,2,4-Triazol-5-amine
s-Triazole, 3-amino-
1H-1,2,4-Triazol-3-amine
1H-1,2,4-Triazole, 3-amino-
3,A-T
ENT 25445
3-Aminotriazole
3-Amino-s-triazole
3-Amino-1H-1,2,4-triazole
3-Amino-1,2,4-triazole
Amitrol
Amitrol 90
Amitrole
Amizol
AT
ATA
Cytrole
Weedazol
Aminotriazole (plant regulator)
Cytrol
2-Amino-1,3,4-triazole
Herbidal total
5-Amino-1,2,4-triazole
Azaplant
5-Amino-1H-1,2,4-triazole
2,3,5,6-Tetraazabicyclo[2.1.1]hex-1-ene
ATA (amine)
1H-1,2,4-Triazol-3-ylamine
NSC 34809
NSC 7243
Amerol
Azolan
Herbizole
Amitrol T
Maxata
3-Amino-2H-1,2,4-triazole
1H-1,2,4-Triazolamine
TMG
(4H-1,2,4-Triazol-3-yl)amine
4H-3-Amino-1,2,4-triazole
1,2,4-Triazol-5-amine
A 0432
3-AT
Identifiers:
SMILES:
N=c1nc[nH][nH]1
InChI:
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
Key Properties
Melting Point
159 °C
CAS Common Chemistry
Density
1.138 x 10-3 g/cm3 @ Temp: 20 °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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Amino-1,2,4-triazole | CAS Common Chemistry |
| Canonical SMILES | N=1N=C(N)NC1 | CAS Common Chemistry |
| Density | 1.138 x 10-3 g/cm3 @ Temp: 20 °C | CAS Common Chemistry |
| InChI | InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=KLSJWNVTNUYHDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159 °C | CAS Common Chemistry |
| Name | 1H-1,2,4-Triazol-5-amine | CAS Common Chemistry |
| 3-Amino-1,2,4-triazole | CAS Common Chemistry | |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.32 Ų | RDKit |
| LogP | -0.7827300000000001 | RDKit |
| Molar Refractivity | 18.793100000000003 | RDKit |
Related Molecules
Other compounds with formula C2H4N4
