3-bromo-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 124200
• Molecular Formular: C9H6BrF2N3
• Molecular Mass: 274.0648464
• Monoisotopic Mass: 272.97131565
• SMILES: n1c(n[nH]c1Cc1cc(cc(c1)F)F)Br
• Canonical SMILES: Fc1cc(cc(c1)F)Cc1[nH]nc(n1)Br
• InChI: InChI=1S/C9H6BrF2N3/c10-9-13-8(14-15-9)3-5-1-6(11)4-7(12)2-5/h1-2,4H,3H2,(H,13,14,15)
• InChIKey: CWNVLTUHWQULTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 3-bromo-5-[(3,5-difluorophenyl)methyl]-1H-1,2,4-triazole
• Synonyms: 3-bromo-5-(3,5-difluorobenzyl)-1H-1,2,4-triazole

Database IDs

• PubChem SID: 162218553
• PubChem CID: 49651991

CALCULATED PROPERTIES

• Acid pKa: 8.259121
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8915796
• LogD (pH = 7.4): 2.8375242
• Log P: 2.8923218
• Molar Refractivity: 56.6124 cm^3
• Polarizability: 20.255451 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true