5-(4-bromophenyl)-3-cyclopropyl-1H-1,2,4-triazole

• ChemBase ID: 275838
• Molecular Formular: C11H10BrN3
• Molecular Mass: 264.1212
• Monoisotopic Mass: 263.00580934
• SMILES: n1c(n[nH]c1c1ccc(cc1)Br)C1CC1
• Canonical SMILES: Brc1ccc(cc1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H10BrN3/c12-9-5-3-8(4-6-9)11-13-10(14-15-11)7-1-2-7/h3-7H,1-2H2,(H,13,14,15)
• InChIKey: MAGNQAMNNKZNHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(4-bromophenyl)-5-cyclopropyl-2H-1,2,4-triazole
• Synonyms: 5-(4-bromophenyl)-3-cyclopropyl-1H-1,2,4-triazole

Database IDs

• MDL Number: MFCD14628140
• PubChem SID: 164331748
• PubChem CID: 54593886

CALCULATED PROPERTIES

• Acid pKa: 11.2674675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6877782
• LogD (pH = 7.4): 3.6877966
• Log P: 3.687855
• Molar Refractivity: 73.6675 cm^3
• Polarizability: 23.984823 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.41

Product Information

• Purity: 95%