4-(4-chlorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239692
• Molecular Formular: C12H8ClN3OS
• Molecular Mass: 277.72942
• Monoisotopic Mass: 277.00766057
• SMILES: n1(c(nnc1S)c1occc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(S)nnc1c1ccco1
• InChI: InChI=1S/C12H8ClN3OS/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)18)10-2-1-7-17-10/h1-7H,(H,15,18)
• InChIKey: XKDMKAVJZNXLMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-chlorophenyl)-5-(furan-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-chlorophenyl)-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD02046328
• PubChem SID: 164295602
• PubChem CID: 767265

CALCULATED PROPERTIES

• Acid pKa: 7.2704787
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.592197
• LogD (pH = 7.4): 2.2448244
• Log P: 2.5993
• Molar Refractivity: 94.003 cm^3
• Polarizability: 28.60599 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.18

Product Information

• Purity: 95%