6-(5-bromo-2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 57961
• Molecular Formular: C9H4BrClN4S
• Molecular Mass: 315.57686
• Monoisotopic Mass: 313.90285683
• SMILES: c1nnc2n1nc(s2)c1c(ccc(c1)Br)Cl
• Canonical SMILES: Brc1ccc(c(c1)c1nn2c(s1)nnc2)Cl
• InChI: InChI=1S/C9H4BrClN4S/c10-5-1-2-7(11)6(3-5)8-14-15-4-12-13-9(15)16-8/h1-4H
• InChIKey: AONDVWKQROMQCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-bromo-2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-(5-bromo-2-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 6-(5-Bromo-2-chlorophenyl)[1,2,4]triazolo-[3,4-b][1,3,4]thiadiazole

Database IDs

• MDL Number: MFCD11695747
• PubChem SID: 162062724
• PubChem CID: 28689041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8738992
• LogD (pH = 7.4): 2.8739
• Log P: 2.8739
• Molar Refractivity: 99.3545 cm^3
• Polarizability: 25.395458 Å^3
• Polar Surface Area: 43.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false