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

• ChemBase ID: 42082
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: n1c(nnc(c1O)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1nnc(c(n1)O)C
• InChI: InChI=1S/C11H11N3O/c1-7-3-5-9(6-4-7)10-12-11(15)8(2)13-14-10/h3-6H,1-2H3,(H,12,14,15)
• InChIKey: CNLVCGMKLBNXPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117816
• PubChem SID: 162046845
• PubChem CID: 2764255

CALCULATED PROPERTIES

• Acid pKa: 12.181877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3098412
• LogD (pH = 7.4): 2.3098943
• Log P: 2.309902
• Molar Refractivity: 69.9238 cm^3
• Polarizability: 22.069542 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 247 - 248 °C; 247-248°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%