1-[(3-bromophenyl)methyl]-5-propyl-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 278901
• Molecular Formular: C13H14BrN3O2
• Molecular Mass: 324.17316
• Monoisotopic Mass: 323.0269387
• SMILES: c1(nnn(c1CCC)Cc1cc(Br)ccc1)C(=O)O
• Canonical SMILES: CCCc1n(nnc1C(=O)O)Cc1cccc(c1)Br
• InChI: InChI=1S/C13H14BrN3O2/c1-2-4-11-12(13(18)19)15-16-17(11)8-9-5-3-6-10(14)7-9/h3,5-7H,2,4,8H2,1H3,(H,18,19)
• InChIKey: FHWUWKHMDPOQCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-bromophenyl)methyl]-5-propyl-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-bromophenyl)methyl]-5-propyl-1,2,3-triazole-4-carboxylic acid
• Synonyms: 1-[(3-bromophenyl)methyl]-5-propyl-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD17296098
• PubChem SID: 164334811
• PubChem CID: 54595032

CALCULATED PROPERTIES

• Acid pKa: 2.8486383
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1244377
• LogD (pH = 7.4): 0.2334328
• Log P: 3.7235415
• Molar Refractivity: 86.7127 cm^3
• Polarizability: 28.292448 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%