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N-Methyl-5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Amine
CAS: 25366-22-7 | C4H4F3N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25366-22-7
Molecular Formula:
C4H4F3N3S
Molecular Mass:
183.16 g/mol
Names and Synonyms:
N-Methyl-5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Amine
1,3,4-Thiadiazol-2-amine, N-methyl-5-(trifluoromethyl)-
1,3,4-Thiadiazole, 2-(methylamino)-5-(trifluoromethyl)-
N-Methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
2-Methylimino-5-trifluoromethyl-Δ4-1,3,4-thiadiazoline
2-Methylamino-5-(trifluoromethyl)-1,3,4-thiadiazole
2-Methylammonia-(5-trifluoromethyl)-1,3,4-thiadiazole
Identifiers:
SMILES:
CN=c1[nH]nc(C(F)(F)F)s1
InChI:
InChI=1S/C4H4F3N3S/c1-8-3-10-9-2(11-3)4(5,6)7/h1H3,(H,8,10)
Key Properties
Melting Point
115-116 °C @ Solvent: Ethanol, Water
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.16 g/mol | CAS Common Chemistry |
| 183.158 g/mol | RDKit | |
| 183.007802788 g/mol | RDKit | |
| Canonical SMILES | FC(F)(F)C1=NN=C(S1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F3N3S/c1-8-3-10-9-2(11-3)4(5,6)7/h1H3,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ARAFQFMXQDBEPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-116 °C @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | N-Methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.04 Ų | RDKit |
| LogP | 1.0205 | RDKit |
| Molar Refractivity | 32.9537 | RDKit |
