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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 Weight:
84.082 g/mol
Names and Synonyms:
3-Amino-1,2,4-Triazole
Common Name
3-AT
Synonym
A 0432
Synonym
1,2,4-Triazol-5-amine
Synonym
4H-3-Amino-1,2,4-triazole
Synonym
(4H-1,2,4-Triazol-3-yl)amine
Synonym
TMG
Synonym
1H-1,2,4-Triazolamine
Synonym
3-Amino-2H-1,2,4-triazole
Synonym
Maxata
Synonym
Amitrol T
Synonym
Herbizole
Synonym
Azolan
Synonym
Amerol
Synonym
NSC 7243
Synonym
NSC 34809
Synonym
1H-1,2,4-Triazol-3-ylamine
Synonym
ATA (amine)
Synonym
2,3,5,6-Tetraazabicyclo[2.1.1]hex-1-ene
Synonym
5-Amino-1H-1,2,4-triazole
Synonym
Azaplant
Synonym
5-Amino-1,2,4-triazole
Synonym
Herbidal total
Synonym
2-Amino-1,3,4-triazole
Synonym
Cytrol
Synonym
Aminotriazole (plant regulator)
Synonym
Weedazol
Synonym
Cytrole
Synonym
ATA
Synonym
AT
Synonym
Amizol
Synonym
Amitrole
Synonym
Amitrol 90
Synonym
Amitrol
Synonym
3-Amino-1,2,4-triazole
Synonym
3-Amino-1H-1,2,4-triazole
Synonym
3-Amino-s-triazole
Synonym
3-Aminotriazole
Synonym
ENT 25445
Synonym
3,A-T
Synonym
1H-1,2,4-Triazole, 3-amino-
Synonym
1H-1,2,4-Triazol-3-amine
Synonym
s-Triazole, 3-amino-
Synonym
1H-1,2,4-Triazol-5-amine
Synonym
Identifiers:
SMILES:
N=c1nc[nH][nH]1
InChI:
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
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
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 | 2 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 68.32 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7827300000000001 | RDKit |
| molecular_mass | 84.08 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Amino-1,2,4-triazole None | Legacy Database |
| cas-canonical-smile | N=1N=C(N)NC1 None | Legacy Database |
| cas-density | 1.138 x 10-3 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) None | Legacy Database |
| cas-inchi-key | InChIKey=KLSJWNVTNUYHDU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 159 °C None | Legacy Database |
| cas-name | 1H-1,2,4-Triazol-5-amine None | Legacy Database |
| wikipedia-name | 3-Amino-1,2,4-triazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 18.793100000000003 | RDKit |