2-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 16051
• Molecular Formular: C5H3ClF3N3OS
• Molecular Mass: 245.6100296
• Monoisotopic Mass: 244.96374507
• SMILES: n1nc(sc1C(F)(F)F)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C5H3ClF3N3OS/c6-1-2(13)10-4-12-11-3(14-4)5(7,8)9/h1H2,(H,10,12,13)
• InChIKey: IRJUPVZWCCPWBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-Chloro-N-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-acetamide

Database IDs

• MDL Number: MFCD00500764
• PubChem SID: 160979358
• PubChem CID: 148450

CALCULATED PROPERTIES

• Acid pKa: 10.16363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4629805
• LogD (pH = 7.4): 1.462279
• Log P: 1.4629894
• Molar Refractivity: 45.9296 cm^3
• Polarizability: 15.915684 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false