5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 232638
• Molecular Formular: C9H8ClN3S2
• Molecular Mass: 257.76292
• Monoisotopic Mass: 256.98481695
• SMILES: [nH]1c(nnc1S)SCc1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1CSc1nnc([nH]1)S
• InChI: InChI=1S/C9H8ClN3S2/c10-7-4-2-1-3-6(7)5-15-9-11-8(14)12-13-9/h1-4H,5H2,(H2,11,12,13,14)
• InChIKey: AYLMIXWIPYTMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-{[(2-chlorophenyl)methyl]sulfanyl}-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-[(2-chlorobenzyl)thio]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04626533
• PubChem SID: 164288548
• PubChem CID: 3810783

CALCULATED PROPERTIES

• Acid pKa: 7.021633
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.196703
• LogD (pH = 7.4): 2.4284327
• Log P: 3.2089882
• Molar Refractivity: 68.4109 cm^3
• Polarizability: 25.720781 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 135°C
• Hydrophobicity(logP): 3.132

Product Information

• Purity: 95%