3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 93973
• Molecular Formular: C3H2F3N3S
• Molecular Mass: 169.1282896
• Monoisotopic Mass: 168.99215274
• SMILES: [nH]1c(=S)[nH]c(n1)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c(=S)[nH]1)(F)F
• InChI: InChI=1S/C3H2F3N3S/c4-3(5,6)1-7-2(10)9-8-1/h(H2,7,8,9,10)
• InChIKey: GNXURBGECTYCRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(trifluoromethyl)-2,4-dihydro-1,2,4-triazole-3-thione
• Synonyms: 5-(Trifluoromethyl)-4H-1,2,4-triazole-3(2H)thione; 3-Mercapto-5-trifluoromethyl Triazole; 1,2-Dihydro-5-(trifluoromethyl)-3H-1,2,4-triazole-3-thione; 5-Trifluoromethyl-4H-1,2,4-triazole-3(2H)thione

Database IDs

• CAS Number: 68744-64-9
• MDL Number: MFCD00044613
• PubChem SID: 162080628
• PubChem CID: 2724175

CALCULATED PROPERTIES

• Acid pKa: 7.4951086
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.4582987
• LogD (pH = 7.4): 1.2286028
• Log P: 1.4623398
• Molar Refractivity: 32.1667 cm^3
• Polarizability: 11.605446 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ether
• Apperance: White Solid
• Melting Point: 153-155°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Irritant/Stench