3-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,2,4-thiadiazole

• ChemBase ID: 96066
• Molecular Formular: C10H3ClF6N2S
• Molecular Mass: 332.6526392
• Monoisotopic Mass: 331.96096611
• SMILES: n1c(snc1c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1snc(n1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H3ClF6N2S/c11-8-18-7(19-20-8)4-1-5(9(12,13)14)3-6(2-4)10(15,16)17/h1-3H
• InChIKey: UOZJPNRTFVDINU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,2,4-thiadiazole
• IUPAC Traditional name: 3-[3,5-bis(trifluoromethyl)phenyl]-5-chloro-1,2,4-thiadiazole
• Synonyms: 5-chloro-3-[3,5-di(trifluoromethyl)phenyl]-1,2,4-thiadiazole

Database IDs

• MDL Number: MFCD00096449
• PubChem SID: 162082715
• PubChem CID: 2780917

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2115245
• LogD (pH = 7.4): 5.211525
• Log P: 5.211525
• Molar Refractivity: 73.4641 cm^3
• Polarizability: 22.45772 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false