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2,4-Dihydro-4-Methyl-5-(Trifluoromethyl)-3H-1,2,4-Triazole-3-Thione
CAS: 30682-81-6 | C4H4F3N3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30682-81-6
Molecular Formula:
C4H4F3N3S
Molecular Mass:
183.16 g/mol
Names and Synonyms:
2,4-Dihydro-4-Methyl-5-(Trifluoromethyl)-3H-1,2,4-Triazole-3-Thione
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(trifluoromethyl)-
Δ2-1,2,4-Triazoline-5-thione, 4-methyl-3-(trifluoromethyl)-
2,4-Dihydro-4-methyl-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione
4-Methyl-5-trifluoromethyl-3-mercapto-1,2,4-triazole
4-Methyl-5-trifluoromethyl-4H-[1,2,4]triazole-3-thiol
Identifiers:
SMILES:
Cn1c(S)nnc1C(F)(F)F
InChI:
InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
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
| 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=NNC(=S)N1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HUZASKHMPBJXJP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dihydro-4-methyl-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.71 Ų | RDKit |
| LogP | 1.1226 | RDKit |
| Molar Refractivity | 33.257 | RDKit |
