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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 Weight:
112.13600000000001 g/mol
Names and Synonyms:
4-Amino-3,5-Dimethyl-1,2,4-Triazole
4H-1,2,4-Triazol-4-amine, 3,5-dimethyl-
4H-1,2,4-Triazole, 4-amino-3,5-dimethyl-
3,5-Dimethyl-4H-1,2,4-triazol-4-amine
4-Amino-3,5-dimethyl-4H-1,2,4-triazole
3,5-Dimethyl-4-amino-1,2,4-triazole
4-Amino-3,5-dimethyl-1,2,4-triazole
3,5-Dimethyl-4-amino-4H-1,2,4-triazole
NSC 23773
NSC 34805
3,5-Dimethyl-1,2,4-triazol-4-amine
3,5-Dimethyl-[1,2,4]triazol-4-ylamine
Identifiers:
SMILES:
Cc1nnc(C)n1N
InChI:
InChI=1S/C4H8N4/c1-3-6-7-4(2)8(3)5/h5H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.13600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.07489625599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 56.730000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.3912600000000001 | RDKit |
| molecular_mass | 112.14 g/mol | Legacy Database |
| cas-canonical-smile | N=1N=C(N(N)C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8N4/c1-3-6-7-4(2)8(3)5/h5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MIIKMZAVLKMOFM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 196 °C None | Legacy Database |
| cas-name | 4-Amino-3,5-dimethyl-1,2,4-triazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.646399999999993 | RDKit |
