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

• ChemBase ID: 230416
• Molecular Formular: C15H12BrN3S
• Molecular Mass: 346.24488
• Monoisotopic Mass: 344.9935304
• SMILES: n1(c(nnc1S)c1c(Br)cccc1)Cc1ccccc1
• Canonical SMILES: Brc1ccccc1c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C15H12BrN3S/c16-13-9-5-4-8-12(13)14-17-18-15(20)19(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20)
• InChIKey: FBEPFEGKIVOVFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(2-bromophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(2-bromophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Benzyl-5-(2-bromo-phenyl)-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03656333
• PubChem SID: 164286326
• PubChem CID: 1243119

CALCULATED PROPERTIES

• Acid pKa: 7.632309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.41034
• LogD (pH = 7.4): 4.2226562
• Log P: 4.4134536
• Molar Refractivity: 98.9458 cm^3
• Polarizability: 33.64145 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.175

Product Information

• Purity: 95%