6-methyl-1,2,4-triazin-5-ol

• ChemBase ID: 113082
• Molecular Formular: C4H5N3O
• Molecular Mass: 111.102
• Monoisotopic Mass: 111.0432618
• SMILES: c1(c(ncnn1)O)C
• Canonical SMILES: Cc1nncnc1O
• InChI: InChI=1S/C4H5N3O/c1-3-4(8)5-2-6-7-3/h2H,1H3,(H,5,6,8)
• InChIKey: PDWZJMKDSKSWMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,2,4-triazin-5-ol
• IUPAC Traditional name: 6-methyl-1,2,4-triazin-5-ol
• Synonyms: 6-methyl-1,2,4-triazin-5-ol

Database IDs

• CAS Number: 16120-00-6
• PubChem SID: 162097617
• PubChem CID: 5234867

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5078024
• LogD (pH = 7.4): -0.5077816
• Log P: -0.50777215
• Molar Refractivity: 29.4715 cm^3
• Polarizability: 10.108869 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.07176

PROPERTIES

Product Information

• Purity: >97%