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Molecule
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
Identifiers
CAS Registry Number
30682-81-6
SMILES
Cn1c(S)nnc1C(F)(F)F
InChI Key
HUZASKHMPBJXJP-UHFFFAOYSA-N
InChI
InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
Names and Synonyms
- 2,4-Dihydro-4-Methyl-5-(Trifluoromethyl)-3H-1,2,4-Triazole-3-Thione Synonym
- 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-methyl-5-(trifluoromethyl)- Synonym
- Δ2-1,2,4-Triazoline-5-thione, 4-methyl-3-(trifluoromethyl)- Synonym
- 2,4-Dihydro-4-methyl-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione Synonym
- 4-Methyl-5-trifluoromethyl-3-mercapto-1,2,4-triazole Synonym
- 4-Methyl-5-trifluoromethyl-4H-[1,2,4]triazole-3-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.16 g/mol | CAS Common Chemistry |
| 183.158 g/mol | RDKit | |
| 184.159 g/mol | chempirical lib | |
| 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 |
| 3 | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 183.007802788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 183.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4F3N3S.
