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Molecule
4-Amino-1,2,4-Triazole
CAS: 584-13-4 · C2H4N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 584-13-4
- Molecular Formula
- C2H4N4
- Molecular Mass
- 84.08 g/mol
Identifiers
CAS Registry Number
584-13-4
SMILES
Nn1cnnc1
InChI Key
FMCUPJKTGNBGEC-UHFFFAOYSA-N
InChI
InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2
Names and Synonyms
- 4-Amino-1,2,4-Triazole Systematic Name
- 4H-1,2,4-Triazol-4-amine Synonym
- 4H-1,2,4-Triazole, 4-amino- Synonym
- 4-Amino-1,2,4-triazole Synonym
- 4-Amino-1,2,4(4H)-triazole Synonym
- 4-Amino-4H-1,2,4-triazole Synonym
- 1-Amino-1H-1,3,4-triazole Synonym
- 1-Amino-1,3,4-triazole Synonym
- 1,2,4-Triazol-4-amine Synonym
- 1,2,4-Triazol-4-ylamine Synonym
- 1,2,4-Triazole-4-amine Synonym
- NSC 3263 Synonym
- NSC 7242 Synonym
- A 1137 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 | |
| 85.09 g/mol | chempirical lib | |
| 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 |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.730000000000004 Ų | RDKit |
| 56.73 Ų | RDKit | |
| LogP | -1.0081000000000004 | RDKit |
| -1.0081 | RDKit | |
| -1.07 | chempirical lib | |
| Molar Refractivity | 20.1724 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.04359612799999 g/mol | RDKit |
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.
