3-(methylsulfanyl)-6-(trifluoromethyl)-1,2,4-triazin-5-ol

• ChemBase ID: 802892
• Molecular Formular: C5H4F3N3OS
• Molecular Mass: 211.1649696
• Monoisotopic Mass: 211.00271742
• SMILES: n1nc(nc(c1C(F)(F)F)O)SC
• Canonical SMILES: CSc1nnc(c(n1)O)C(F)(F)F
• InChI: InChI=1S/C5H4F3N3OS/c1-13-4-9-3(12)2(10-11-4)5(6,7)8/h1H3,(H,9,11,12)
• InChIKey: HCRLETWUKXZZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)-6-(trifluoromethyl)-1,2,4-triazin-5-ol
• IUPAC Traditional name: 3-(methylsulfanyl)-6-(trifluoromethyl)-1,2,4-triazin-5-ol
• Synonyms: 6-(TRIFLUOROMETHYL)-3-(METHYLTHIO)-1,2,4-TRIAZIN-5-OL

Database IDs

• CAS Number: 939979-90-5

CALCULATED PROPERTIES

• Acid pKa: 10.077631
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9315484
• LogD (pH = 7.4): 1.930666
• Log P: 1.9315597
• Molar Refractivity: 43.1866 cm^3
• Polarizability: 14.776062 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%