4-(5-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine

• ChemBase ID: 264879
• Molecular Formular: C16H11N5O2S
• Molecular Mass: 337.35584
• Monoisotopic Mass: 337.06334562
• SMILES: n1c(noc1CSc1oc(nn1)c1ccncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CSc1nnc(o1)c1ccncc1
• InChI: InChI=1S/C16H11N5O2S/c1-2-4-11(5-3-1)14-18-13(23-21-14)10-24-16-20-19-15(22-16)12-6-8-17-9-7-12/h1-9H,10H2
• InChIKey: HNTUWEZDVRVSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
• IUPAC Traditional name: 4-(5-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine
• Synonyms: 4-(5-{[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]sulfanyl}-1,3,4-oxadiazol-2-yl)pyridine

Database IDs

• MDL Number: MFCD09295617
• PubChem SID: 164320789
• PubChem CID: 17408143

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7780795
• LogD (pH = 7.4): 2.7784503
• Log P: 2.7784548
• Molar Refractivity: 112.2749 cm^3
• Polarizability: 34.738964 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136°C
• Hydrophobicity(logP): 1.244

Product Information

• Purity: 95%