4-benzyl-5-sulfanylidene-1,2,4-triazolidin-3-one

• ChemBase ID: 231841
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n1(c(=S)[nH][nH]c1=O)Cc1ccccc1
• Canonical SMILES: O=c1[nH][nH]c(=S)n1Cc1ccccc1
• InChI: InChI=1S/C9H9N3OS/c13-8-10-11-9(14)12(8)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,14)
• InChIKey: NVHZYKDMJINPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-sulfanylidene-1,2,4-triazolidin-3-one
• IUPAC Traditional name: 4-benzyl-5-sulfanylidene-1,2,4-triazolidin-3-one
• Synonyms: 4-Benzyl-5-thioxo-[1,2,4]triazolidin-3-one

Database IDs

• CAS Number: 119482-69-8
• MDL Number: MFCD00068102
• PubChem SID: 164287751
• PubChem CID: 2366666

CALCULATED PROPERTIES

• Acid pKa: 7.8222547
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.5682591
• LogD (pH = 7.4): 1.4491061
• Log P: 1.5700866
• Molar Refractivity: 57.2854 cm^3
• Polarizability: 22.043283 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.257

Product Information

• Purity: 95%