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

• ChemBase ID: 230334
• Molecular Formular: C16H14BrN3S
• Molecular Mass: 360.27146
• Monoisotopic Mass: 359.00918046
• SMILES: n1(c(nnc1S)c1ccc(cc1)Br)CCc1ccccc1
• Canonical SMILES: Brc1ccc(cc1)c1nnc(n1CCc1ccccc1)S
• InChI: InChI=1S/C16H14BrN3S/c17-14-8-6-13(7-9-14)15-18-19-16(21)20(15)11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)
• InChIKey: QEBFKHJPLARJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-4-(2-phenylethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Bromo-phenyl)-4-phenethyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03651671
• PubChem SID: 164286244
• PubChem CID: 2363778

CALCULATED PROPERTIES

• Acid pKa: 7.6957374
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6993947
• LogD (pH = 7.4): 4.532412
• Log P: 4.7021146
• Molar Refractivity: 103.7008 cm^3
• Polarizability: 35.395412 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.804

Product Information

• Purity: 95%