diphenyl-1,2,4-triazine-3-thiol

• ChemBase ID: 230014
• Molecular Formular: C15H11N3S
• Molecular Mass: 265.33294
• Monoisotopic Mass: 265.06736837
• SMILES: c1(nnc(nc1c1ccccc1)S)c1ccccc1
• Canonical SMILES: Sc1nnc(c(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11N3S/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
• InChIKey: PESHFZNRQCTMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,2,4-triazine-3-thiol
• IUPAC Traditional name: diphenyl-1,2,4-triazine-3-thiol
• Synonyms: 5,6-Diphenyl-[1,2,4]triazine-3-thiol

Database IDs

• CAS Number: 37469-24-2
• MDL Number: MFCD00033818
• PubChem SID: 164285924
• PubChem CID: 700795

CALCULATED PROPERTIES

• Acid pKa: 9.796726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.908089
• LogD (pH = 7.4): 3.906437
• Log P: 3.9081101
• Molar Refractivity: 80.0698 cm^3
• Polarizability: 32.78735 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 222 - 224°C
• Hydrophobicity(logP): 3.478

Product Information

• Purity: 95%