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3-Amino-5,6-Dimethyl-1,2,4-Triazine
CAS: 17584-12-2 | C5H8N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17584-12-2
Molecular Formula:
C5H8N4
Molecular Mass:
124.15 g/mol
Names and Synonyms:
3-Amino-5,6-Dimethyl-1,2,4-Triazine
1,2,4-Triazin-3-amine, 5,6-dimethyl-
as-Triazine, 3-amino-5,6-dimethyl-
5,6-Dimethyl-1,2,4-triazin-3-amine
3-Amino-5,6-dimethyl-1,2,4-triazine
3-Amino-5,6-dimethyl-as-triazine
NSC 55646
NSC 9443
Identifiers:
SMILES:
Cc1nnc(=N)[nH]c1C
InChI:
InChI=1S/C5H8N4/c1-3-4(2)8-9-5(6)7-3/h1-2H3,(H2,6,7,9)
Key Properties
Melting Point
210-211 °C @ Solvent: Water
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.15 g/mol | CAS Common Chemistry |
| 124.14699999999999 g/mol | RDKit | |
| 124.07489625599999 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 |
| Molar Refractivity | 31.711399999999994 | RDKit |
