4-(4-bromo-2-fluorophenyl)-3-chloro-5-methyl-4H-1,2,4-triazole

• ChemBase ID: 243674
• Molecular Formular: C9H6BrClFN3
• Molecular Mass: 290.5194432
• Monoisotopic Mass: 288.94176511
• SMILES: n1(c(nnc1C)Cl)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)n1c(C)nnc1Cl
• InChI: InChI=1S/C9H6BrClFN3/c1-5-13-14-9(11)15(5)8-3-2-6(10)4-7(8)12/h2-4H,1H3
• InChIKey: QDCHWWRAUIIXDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromo-2-fluorophenyl)-3-chloro-5-methyl-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(4-bromo-2-fluorophenyl)-3-chloro-5-methyl-1,2,4-triazole
• Synonyms: 4-(4-bromo-2-fluorophenyl)-3-chloro-5-methyl-4H-1,2,4-triazole

Database IDs

• MDL Number: MFCD18345961
• PubChem SID: 164299584
• PubChem CID: 63384874

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2549884
• LogD (pH = 7.4): 2.2550986
• Log P: 2.2551
• Molar Refractivity: 71.5284 cm^3
• Polarizability: 22.957966 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.009

Product Information

• Purity: 95%