1,2,4-triazine-3,5-diol

• ChemBase ID: 294372
• Molecular Formular: C3H3N3O2
• Molecular Mass: 113.07482
• Monoisotopic Mass: 113.02252635
• SMILES: Oc1cnnc(O)n1
• Canonical SMILES: Oc1cnnc(n1)O
• InChI: InChI=1S/C3H3N3O2/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
• InChIKey: SSPYSWLZOPCOLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-triazine-3,5-diol
• IUPAC Traditional name: 1,2,4-triazine-3,5-diol
• Synonyms: 1,2,4-Triazine-3,5(2H,4H)-dione

Database IDs

• CAS Number: 461-89-2
• MDL Number: MFCD00006456
• PubChem SID: 180679903
• PubChem CID: 68037

CALCULATED PROPERTIES

• Acid pKa: 9.610354
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2639553
• LogD (pH = 7.4): -0.26655972
• Log P: -0.2639216
• Molar Refractivity: 26.8069 cm^3
• Polarizability: 9.07837 Å^3
• Polar Surface Area: 79.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%