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Molecule
5-[3,5-Bis(Trifluoromethyl)Phenyl]-1,2-Dihydro-3H-1,2,4-Triazole-3-Thione
CAS: 175276-77-4 · C10H5F6N3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175276-77-4
- Molecular Formula
- C10H5F6N3S
- Molecular Mass
- 313.23 g/mol
Identifiers
CAS Registry Number
175276-77-4
SMILES
FC(F)(F)c1cc(-c2nc(S)n[nH]2)cc(C(F)(F)F)c1
InChI Key
LZZXOKHNNFOHDU-UHFFFAOYSA-N
InChI
InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20)
Names and Synonyms
- 5-[3,5-Bis(Trifluoromethyl)Phenyl]-1,2-Dihydro-3H-1,2,4-Triazole-3-Thione Synonym
- 3H-1,2,4-Triazole-3-thione, 5-[3,5-bis(trifluoromethyl)phenyl]-1,2-dihydro- Synonym
- 5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione Synonym
- 5-(3,5-Bis(trifluoromethyl)phenyl)-4H-1,2,4-triazole-3-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.23 g/mol | CAS Common Chemistry |
| 313.226 g/mol | RDKit | |
| 313.219 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(=CC(=C1)C(F)(F)F)C2=NNC(=S)N2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H5F6N3S/c11-9(12,13)5-1-4(7-17-8(20)19-18-7)2-6(3-5)10(14,15)16/h1-3H,(H2,17,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=LZZXOKHNNFOHDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[3,5-Bis(trifluoromethyl)phenyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.57 Ų | RDKit |
| LogP | 3.798 | RDKit |
| Molar Refractivity | 59.0747 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 313.01083748 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 = 313.23 g/mol. Edit any field — others recompute live.
