5-(4-bromophenoxymethyl)-4-octyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230361
• Molecular Formular: C17H24BrN3OS
• Molecular Mass: 398.36096
• Monoisotopic Mass: 397.0823454
• SMILES: n1(c(nnc1COc1ccc(Br)cc1)S)CCCCCCCC
• Canonical SMILES: CCCCCCCCn1c(S)nnc1COc1ccc(cc1)Br
• InChI: InChI=1S/C17H24BrN3OS/c1-2-3-4-5-6-7-12-21-16(19-20-17(21)23)13-22-15-10-8-14(18)9-11-15/h8-11H,2-7,12-13H2,1H3,(H,20,23)
• InChIKey: IWMADDLLTQHYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenoxymethyl)-4-octyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-bromophenoxymethyl)-4-octyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Bromo-phenoxymethyl)-4-octyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03653070
• PubChem SID: 164286271
• PubChem CID: 2376016

CALCULATED PROPERTIES

• Acid pKa: 7.506702
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4022355
• LogD (pH = 7.4): 5.1679516
• Log P: 5.406352
• Molar Refractivity: 101.912 cm^3
• Polarizability: 38.823437 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.137

Product Information

• Purity: 95%