3-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 86211
• Molecular Formular: C12H7Cl3N4OS
• Molecular Mass: 361.63418
• Monoisotopic Mass: 359.9406149
• SMILES: n1c(C(Cl)(Cl)Cl)onc1Cc1ccc(cc1)c1csnn1
• Canonical SMILES: ClC(c1onc(n1)Cc1ccc(cc1)c1csnn1)(Cl)Cl
• InChI: InChI=1S/C12H7Cl3N4OS/c13-12(14,15)11-16-10(18-20-11)5-7-1-3-8(4-2-7)9-6-21-19-17-9/h1-4,6H,5H2
• InChIKey: BPTVUVVYCNWKSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{[4-(1,2,3-thiadiazol-4-yl)phenyl]methyl}-5-(trichloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-[4-(1,2,3-thiadiazol-4-yl)benzyl]-5-(trichloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00662515
• PubChem SID: 162073327
• PubChem CID: 2798017

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.392424
• LogD (pH = 7.4): 4.3924246
• Log P: 4.3924246
• Molar Refractivity: 85.0379 cm^3
• Polarizability: 32.19929 Å^3
• Polar Surface Area: 64.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true