5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 230148
• Molecular Formular: C16H10ClN3S2
• Molecular Mass: 343.8537
• Monoisotopic Mass: 343.00046702
• SMILES: c1(c2sc3c(c2Cl)cccc3)n(c(nn1)S)c1ccccc1
• Canonical SMILES: Clc1c2ccccc2sc1c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C16H10ClN3S2/c17-13-11-8-4-5-9-12(11)22-14(13)15-18-19-16(21)20(15)10-6-2-1-3-7-10/h1-9H,(H,19,21)
• InChIKey: OPMNWJPPCZDZHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(3-chloro-1-benzothiophen-2-yl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(3-Chloro-benzo[b]thiophen-2-yl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03152338
• PubChem SID: 164286058
• PubChem CID: 2344566

CALCULATED PROPERTIES

• Acid pKa: 7.718763
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.14015
• LogD (pH = 7.4): 3.9782526
• Log P: 4.1427
• Molar Refractivity: 114.7363 cm^3
• Polarizability: 37.974422 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%