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

• ChemBase ID: 806214
• Molecular Formular: C10H9N3OS
• Molecular Mass: 219.26296
• Monoisotopic Mass: 219.04663292
• SMILES: n1nc(nc(c1c1ccccc1)O)SC
• Canonical SMILES: CSc1nnc(c(n1)O)c1ccccc1
• InChI: InChI=1S/C10H9N3OS/c1-15-10-11-9(14)8(12-13-10)7-5-3-2-4-6-7/h2-6H,1H3,(H,11,13,14)
• InChIKey: XHHHXWUBPUAMPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1566-37-6

CALCULATED PROPERTIES

• Acid pKa: 11.499168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7009332
• LogD (pH = 7.4): 2.7009025
• Log P: 2.7009366
• Molar Refractivity: 62.3491 cm^3
• Polarizability: 24.145195 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%