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

• ChemBase ID: 230402
• Molecular Formular: C13H10BrN3OS
• Molecular Mass: 336.207
• Monoisotopic Mass: 334.97279496
• SMILES: n1(c(nnc1S)c1oc(cc1)Br)Cc1ccccc1
• Canonical SMILES: Brc1ccc(o1)c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C13H10BrN3OS/c14-11-7-6-10(18-11)12-15-16-13(19)17(12)8-9-4-2-1-3-5-9/h1-7H,8H2,(H,16,19)
• InChIKey: CDTFDGJVVJAFQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03467938
• PubChem SID: 164286312
• PubChem CID: 843688

CALCULATED PROPERTIES

• Acid pKa: 7.256309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.166788
• LogD (pH = 7.4): 2.8173516
• Log P: 3.1740556
• Molar Refractivity: 91.1187 cm^3
• Polarizability: 30.679861 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.861

Product Information

• Purity: 95%