2-phenyl-5-sulfanyl-2,3-dihydro-1H-1,2,4-triazol-3-one

• ChemBase ID: 252702
• Molecular Formular: C8H7N3OS
• Molecular Mass: 193.22568
• Monoisotopic Mass: 193.03098286
• SMILES: n1c(=O)n([nH]c1S)c1ccccc1
• Canonical SMILES: Sc1nc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C8H7N3OS/c12-8-9-7(13)10-11(8)6-4-2-1-3-5-6/h1-5H,(H2,9,10,12,13)
• InChIKey: XKXUYBHAJOBULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-5-sulfanyl-2,3-dihydro-1H-1,2,4-triazol-3-one
• IUPAC Traditional name: 2-phenyl-5-sulfanyl-1H-1,2,4-triazol-3-one
• Synonyms: 5-mercapto-2-phenyl-1,2-dihydro-3H-1,2,4-triazol-3-one

Database IDs

• MDL Number: MFCD08444498
• PubChem SID: 164308612
• PubChem CID: 16227389

CALCULATED PROPERTIES

• Acid pKa: 4.328496
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.76939464
• LogD (pH = 7.4): 0.28902718
• Log P: 1.6167176
• Molar Refractivity: 61.5231 cm^3
• Polarizability: 19.441792 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.018

Product Information

• Purity: 95%