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

• ChemBase ID: 7579
• Molecular Formular: C4H4F3N3S
• Molecular Mass: 183.1548696
• Monoisotopic Mass: 183.0078028
• SMILES: [nH]1nc(n(c1=S)C)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c(=S)n1C)(F)F
• InChI: InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)
• InChIKey: HUZASKHMPBJXJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-methyl-5-(trifluoromethyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-Methyl-5-(trifluoromethyl)-1,2,4-triazolin-3(2H)-thione 98%; 4-Methyl-5-(trifluoromethyl)-1,2,4-triazolin-3(2H)-thione

Database IDs

• CAS Number: 30682-81-6
• MDL Number: MFCD00003095
• PubChem SID: 160970886
• PubChem CID: 1239166

CALCULATED PROPERTIES

• Acid pKa: 7.558113
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6825176
• LogD (pH = 7.4): 1.4790003
• Log P: 1.6860158
• Molar Refractivity: 37.0634 cm^3
• Polarizability: 13.366449 Å^3
• Polar Surface Area: 27.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• Storage Warning: Irritant/Stench
• TSCA Listed: false

Product Information

• Purity: 98%