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

• ChemBase ID: 100193
• Molecular Formular: C9H7F3N4S
• Molecular Mass: 260.2388896
• Monoisotopic Mass: 260.0343519
• SMILES: n1c(n(N)c(n1)c1cccc(c1)C(F)(F)F)S
• Canonical SMILES: Nn1c(S)nnc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7F3N4S/c10-9(11,12)6-3-1-2-5(4-6)7-14-15-8(17)16(7)13/h1-4H,13H2,(H,15,17)
• InChIKey: YRTGUSVRTUDCEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00665887
• PubChem SID: 162086508
• PubChem CID: 2737706

CALCULATED PROPERTIES

• Acid pKa: 7.0201845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.596329
• LogD (pH = 7.4): 1.1149725
• Log P: 1.608801
• Molar Refractivity: 73.6822 cm^3
• Polarizability: 21.907253 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant