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Molecule
4-Amino-3,5-Dimethyl-1,2,4-Triazole
CAS: 3530-15-2 · C4H8N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3530-15-2
- Molecular Formula
- C4H8N4
- Molecular Mass
- 112.14 g/mol
Identifiers
CAS Registry Number
3530-15-2
SMILES
Cc1nnc(C)n1N
InChI Key
MIIKMZAVLKMOFM-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N4/c1-3-6-7-4(2)8(3)5/h5H2,1-2H3
Names and Synonyms
- 4-Amino-3,5-Dimethyl-1,2,4-Triazole Synonym
- 4H-1,2,4-Triazol-4-amine, 3,5-dimethyl- Synonym
- 4H-1,2,4-Triazole, 4-amino-3,5-dimethyl- Synonym
- 3,5-Dimethyl-4H-1,2,4-triazol-4-amine Synonym
- 4-Amino-3,5-dimethyl-4H-1,2,4-triazole Synonym
- 3,5-Dimethyl-4-amino-1,2,4-triazole Synonym
- 4-Amino-3,5-dimethyl-1,2,4-triazole Synonym
- 3,5-Dimethyl-4-amino-4H-1,2,4-triazole Synonym
- NSC 23773 Synonym
- NSC 34805 Synonym
- 3,5-Dimethyl-1,2,4-triazol-4-amine Synonym
- 3,5-Dimethyl-[1,2,4]triazol-4-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| InChI | InChI=1S/C4H8N4/c1-3-6-7-4(2)8(3)5/h5H2,1-2H3 | CAS Common Chemistry |
| Molecular Mass | 112.14 g/mol | CAS Common Chemistry |
| 112.13600000000001 g/mol | RDKit | |
| 112.136 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(N(N)C1C)C | CAS Common Chemistry |
| InChI Key | InChIKey=MIIKMZAVLKMOFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 4-Amino-3,5-dimethyl-1,2,4-triazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | |
| 53.75 Ų | chempirical lib | |
| LogP | -0.3912600000000001 | RDKit |
| -0.3913 | RDKit | |
| Molar Refractivity | 29.646399999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 112.07489625599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 112.14 g/mol. Edit any field — others recompute live.
