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

• ChemBase ID: 11378
• Molecular Formular: C3H3F3N4S
• Molecular Mass: 184.1429296
• Monoisotopic Mass: 184.00305178
• SMILES: c1(n(c(nn1)S)N)C(F)(F)F
• Canonical SMILES: FC(c1nnc(n1N)S)(F)F
• InChI: InChI=1S/C3H3F3N4S/c4-3(5,6)1-8-9-2(11)10(1)7/h7H2,(H,9,11)
• InChIKey: CTUZXHZTENNONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-amino-5-(trifluoromethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Amino-5-trifluoromethyl-4H-[1,2,4]triazole-3-thiol; 4-amino-5-(trifluoromethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 24848-20-2
• MDL Number: MFCD00101076
• PubChem SID: 160974685
• PubChem CID: 2780764

CALCULATED PROPERTIES

• Acid pKa: 6.287832
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.101377726
• LogD (pH = 7.4): -1.0111183
• Log P: -0.038424324
• Molar Refractivity: 38.0578 cm^3
• Polarizability: 12.1248045 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.18076

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%