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

• ChemBase ID: 57616
• Molecular Formular: C3H2F3N3S
• Molecular Mass: 169.1282896
• Monoisotopic Mass: 168.99215274
• SMILES: [nH]1c(nnc1C(F)(F)F)S
• Canonical SMILES: FC(c1nnc([nH]1)S)(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: 5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(Trifluoromethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 68744-64-9
• MDL Number: MFCD11205085
• PubChem SID: 162062379
• PubChem CID: 2724175

CALCULATED PROPERTIES

• Acid pKa: 5.8880396
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.76074713
• LogD (pH = 7.4): -1.0891382
• Log P: 0.9271747
• Molar Refractivity: 32.163 cm^3
• Polarizability: 10.954826 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false