5-phenyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one

• ChemBase ID: 115109
• Molecular Formular: C11H8N4OS
• Molecular Mass: 244.27242
• Monoisotopic Mass: 244.0418819
• SMILES: n12c([nH]c(=O)cc1c1ccccc1)nnc2S
• Canonical SMILES: O=c1cc(c2ccccc2)n2c([nH]1)nnc2S
• InChI: InChI=1S/C11H8N4OS/c16-9-6-8(7-4-2-1-3-5-7)15-10(12-9)13-14-11(15)17/h1-6H,(H,14,17)(H,12,13,16)
• InChIKey: UDCHCLDEGXFUCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-sulfanyl-7H,8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• IUPAC Traditional name: 5-phenyl-3-sulfanyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one
• Synonyms: 3-mercapto-5-phenyl[1,2,4]triazolo[4,3-{a}]pyrimidin-7(8{H})-one

Database IDs

• MDL Number: MFCD11986383
• PubChem SID: 162101276
• PubChem CID: 10752798

CALCULATED PROPERTIES

• Polarizability: 24.762306 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.506734
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4074866
• LogD (pH = 7.4): 1.1728793
• Log P: 1.4115808
• Molar Refractivity: 69.9923 cm^3

PROPERTIES

Physical Property

• Partition Coefficient: 2.552

Product Information

• Purity: 95%