3-(3-chlorophenyl)-6-methyl-1,2,4-triazin-5-ol

• ChemBase ID: 42108
• Molecular Formular: C10H8ClN3O
• Molecular Mass: 221.64302
• Monoisotopic Mass: 221.03558957
• SMILES: n1c(nnc(c1O)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)c1nnc(c(n1)O)C
• InChI: InChI=1S/C10H8ClN3O/c1-6-10(15)12-9(14-13-6)7-3-2-4-8(11)5-7/h2-5H,1H3,(H,12,14,15)
• InChIKey: GIOYTERLZGIMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chlorophenyl)-6-methyl-1,2,4-triazin-5-ol
• IUPAC Traditional name: 3-(3-chlorophenyl)-6-methyl-1,2,4-triazin-5-ol
• Synonyms: 3-(3-Chlorophenyl)-6-methyl-1,2,4-triazin-5-ol

Database IDs

• MDL Number: MFCD04117818
• PubChem SID: 162046871
• PubChem CID: 2764272

CALCULATED PROPERTIES

• Acid pKa: 12.172295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3742301
• LogD (pH = 7.4): 2.3742754
• Log P: 2.3742833
• Molar Refractivity: 69.6874 cm^3
• Polarizability: 22.191277 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C; 206-208°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%