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

• ChemBase ID: 85952
• Molecular Formular: C15H8ClN5OS
• Molecular Mass: 341.77492
• Monoisotopic Mass: 341.01380858
• SMILES: n1c(c2c(nccc2)Cl)onc1c1ccc(cc1)c1csnn1
• Canonical SMILES: Clc1ncccc1c1onc(n1)c1ccc(cc1)c1csnn1
• InChI: InChI=1S/C15H8ClN5OS/c16-13-11(2-1-7-17-13)15-18-14(20-22-15)10-5-3-9(4-6-10)12-8-23-21-19-12/h1-8H
• InChIKey: NAYLPPYISRJPLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-{3-[4-(1,2,3-thiadiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine
• IUPAC Traditional name: 2-chloro-3-{3-[4-(1,2,3-thiadiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl}pyridine
• Synonyms: 5-(2-Chloropyridin-3-yl)-3-[4-(1,2,3-thiadiazol-4-yl)phenyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00207698
• PubChem SID: 162073068
• PubChem CID: 2796897

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.1884217
• LogD (pH = 7.4): 4.188423
• Log P: 4.188423
• Molar Refractivity: 109.9582 cm^3
• Polarizability: 34.936184 Å^3
• Polar Surface Area: 77.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful