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Molecule
3-Amino-1,2,4-Triazole
CAS: 61-82-5 · C2H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61-82-5
- Molecular Formula
- C2H4N4
- Molecular Mass
- 84.08 g/mol
Identifiers
CAS Registry Number
61-82-5
SMILES
N=c1nc[nH][nH]1
InChI Key
KLSJWNVTNUYHDU-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
Names and Synonyms
- 3-Amino-1,2,4-Triazole Systematic Name
- 1H-1,2,4-Triazol-5-amine Synonym
- s-Triazole, 3-amino- Synonym
- 1H-1,2,4-Triazol-3-amine Synonym
- 1H-1,2,4-Triazole, 3-amino- Synonym
- 3,A-T Synonym
- ENT 25445 Synonym
- 3-Aminotriazole Synonym
- 3-Amino-s-triazole Synonym
- 3-Amino-1H-1,2,4-triazole Synonym
- 3-Amino-1,2,4-triazole Synonym
- Amitrol Synonym
- Amitrol 90 Synonym
- Amitrole Synonym
- Amizol Synonym
- AT Synonym
- ATA Synonym
- Cytrole Synonym
- Weedazol Synonym
- Aminotriazole (plant regulator) Synonym
- Cytrol Synonym
- 2-Amino-1,3,4-triazole Synonym
- Herbidal total Synonym
- 5-Amino-1,2,4-triazole Synonym
- Azaplant Synonym
- 5-Amino-1H-1,2,4-triazole Synonym
- 2,3,5,6-Tetraazabicyclo[2.1.1]hex-1-ene Synonym
- ATA (amine) Synonym
- 1H-1,2,4-Triazol-3-ylamine Synonym
- NSC 34809 Synonym
- NSC 7243 Synonym
- Amerol Synonym
- Azolan Synonym
- Herbizole Synonym
- Amitrol T Synonym
- Maxata Synonym
- 3-Amino-2H-1,2,4-triazole Synonym
- 1H-1,2,4-Triazolamine Synonym
- TMG Synonym
- (4H-1,2,4-Triazol-3-yl)amine Synonym
- 4H-3-Amino-1,2,4-triazole Synonym
- 1,2,4-Triazol-5-amine Synonym
- A 0432 Synonym
- 3-AT Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.08 g/mol | CAS Common Chemistry |
| 84.082 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 |
| 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 |
| -0.7827 | RDKit | |
| Molar Refractivity | 18.793100000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.04359612799999 g/mol | RDKit |
| Density | 1.138 x 10-3 g/cm3 @ 20 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 84.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H4N4.
