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Molecule
3-Amino-1,2,4-Triazine
CAS: 1120-99-6 · C3H4N4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1120-99-6
- Molecular Formula
- C3H4N4
- Molecular Mass
- 96.09 g/mol
Identifiers
CAS Registry Number
1120-99-6
SMILES
N=c1nncc[nH]1
InChI Key
MJIWQHRXSLOUJN-UHFFFAOYSA-N
InChI
InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)
Names and Synonyms
- 3-Amino-1,2,4-Triazine Synonym
- 1,2,4-Triazin-3-amine Synonym
- as-Triazine, 3-amino- Synonym
- 3-Amino-1,2,4-triazine Synonym
- NSC 203233 Synonym
- 3-Amino-as-triazine Synonym
- [1,2,4]Triazin-3-ylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 96.09 g/mol | CAS Common Chemistry |
| 96.09299999999999 g/mol | RDKit | |
| 96.093 g/mol | RDKit | |
| Canonical SMILES | N=1N=C(N=CC1)N | CAS Common Chemistry |
| InChI | InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7) | CAS Common Chemistry |
| InChI Key | InChIKey=MJIWQHRXSLOUJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171.5-172.5 °C | CAS Common Chemistry |
| Name | 3-Amino-1,2,4-triazine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | -0.7158300000000004 | RDKit |
| -0.7158 | RDKit | |
| Molar Refractivity | 22.2374 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 96.04359612799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 96.09 g/mol. Edit any field — others recompute live.
