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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 Weight:
96.09299999999999 g/mol
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
Identifiers:
SMILES:
N=c1nncc[nH]1
InChI:
InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7)
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 96.09299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 96.04359612799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 65.42 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.7158300000000004 | RDKit |
| molecular_mass | 96.09 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(N=CC1)N None | Legacy Database |
| cas-inchi | InChI=1S/C3H4N4/c4-3-5-1-2-6-7-3/h1-2H,(H2,4,5,7) None | Legacy Database |
| cas-inchi-key | InChIKey=MJIWQHRXSLOUJN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 171.5-172.5 °C None | Legacy Database |
| cas-name | 3-Amino-1,2,4-triazine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 22.2374 | RDKit |