4-phenyl-1,3,5-triazine-2-thiol

• ChemBase ID: 54313
• Molecular Formular: C9H7N3S
• Molecular Mass: 189.23698
• Monoisotopic Mass: 189.03606824
• SMILES: n1c(nc(nc1)S)c1ccccc1
• Canonical SMILES: Sc1ncnc(n1)c1ccccc1
• InChI: InChI=1S/C9H7N3S/c13-9-11-6-10-8(12-9)7-4-2-1-3-5-7/h1-6H,(H,10,11,12,13)
• InChIKey: HZDDITRJLSQBSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1,3,5-triazine-2-thiol
• IUPAC Traditional name: 4-phenyl-1,3,5-triazine-2-thiol
• Synonyms: 4-Phenyl-[1,3,5]triazine-2-thiol; 4-Phenyl-1,3,5-triazine-2-thiol

Database IDs

• MDL Number: MFCD09702439
• PubChem SID: 162059076
• PubChem CID: 26967468

CALCULATED PROPERTIES

• Acid pKa: 9.400433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8168256
• LogD (pH = 7.4): 2.8127158
• Log P: 2.8168783
• Molar Refractivity: 65.8885 cm^3
• Polarizability: 21.009903 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%