3-(chloromethyl)-5-(1,2,3-thiadiazol-4-yl)-1,2,4-oxadiazole

• ChemBase ID: 85945
• Molecular Formular: C5H3ClN4OS
• Molecular Mass: 202.62152
• Monoisotopic Mass: 201.97160942
• SMILES: n1c(c2csnn2)onc1CCl
• Canonical SMILES: ClCc1noc(n1)c1csnn1
• InChI: InChI=1S/C5H3ClN4OS/c6-1-4-7-5(11-9-4)3-2-12-10-8-3/h2H,1H2
• InChIKey: RSSBMWQNIDHJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(1,2,3-thiadiazol-4-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(1,2,3-thiadiazol-4-yl)-1,2,4-oxadiazole
• Synonyms: 3-(Chloromethyl)-5-(1,2,3-thiadiazol-4-yl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01313801
• PubChem SID: 162073061
• PubChem CID: 2796868

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.641489
• LogD (pH = 7.4): 1.6414891
• Log P: 1.6414891
• Molar Refractivity: 55.0793 cm^3
• Polarizability: 16.602802 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive