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Molecule
3-Amino-5,6-Dimethyl-1,2,4-Triazine
CAS: 17584-12-2 · C5H8N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17584-12-2
- Molecular Formula
- C5H8N4
- Molecular Mass
- 124.15 g/mol
Identifiers
CAS Registry Number
17584-12-2
SMILES
Cc1nnc(=N)[nH]c1C
InChI Key
UIKGLXJNZXSPGV-UHFFFAOYSA-N
InChI
InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)
Names and Synonyms
- 3-Amino-5,6-Dimethyl-1,2,4-Triazine Synonym
- 1,2,4-Triazin-3-amine, 5,6-dimethyl- Synonym
- as-Triazine, 3-amino-5,6-dimethyl- Synonym
- 5,6-Dimethyl-1,2,4-triazin-3-amine Synonym
- 3-Amino-5,6-dimethyl-1,2,4-triazine Synonym
- 3-Amino-5,6-dimethyl-as-triazine Synonym
- NSC 55646 Synonym
- NSC 9443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.15 g/mol | CAS Common Chemistry |
| 124.14699999999999 g/mol | RDKit | |
| 124.147 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(C(=NC1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UIKGLXJNZXSPGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-211 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 3-Amino-5,6-dimethyl-1,2,4-triazine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.42 Ų | RDKit |
| LogP | -0.09899000000000008 | RDKit |
| -0.099 | RDKit | |
| Molar Refractivity | 31.711399999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 124.07489625599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 124.15 g/mol. Edit any field — others recompute live.
