3-sulfanyl-1,2,4-triazin-5-ol

• ChemBase ID: 236708
• Molecular Formular: C3H3N3OS
• Molecular Mass: 129.14042
• Monoisotopic Mass: 128.99968273
• SMILES: n1c(nncc1O)S
• Canonical SMILES: Oc1cnnc(n1)S
• InChI: InChI=1S/C3H3N3OS/c7-2-1-4-6-3(8)5-2/h1H,(H2,5,6,7,8)
• InChIKey: HZPZCLDCTLLJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanyl-1,2,4-triazin-5-ol
• IUPAC Traditional name: 3-sulfanyl-1,2,4-triazin-5-ol
• Synonyms: 3-sulfanyl-1,2,4-triazin-5-ol

Database IDs

• MDL Number: MFCD00047460
• PubChem SID: 164292618
• PubChem CID: 1275976

CALCULATED PROPERTIES

• Acid pKa: 8.208571
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13203357
• LogD (pH = 7.4): 0.072639585
• Log P: 0.13285092
• Molar Refractivity: 32.8358 cm^3
• Polarizability: 11.438998 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.913

Product Information

• Purity: 95%