1-{[2-(benzylsulfanyl)phenyl]methyl}-1H-1,2,4-triazole hydrochloride

• ChemBase ID: 247659
• Molecular Formular: C16H16ClN3S
• Molecular Mass: 317.83634
• Monoisotopic Mass: 317.07534621
• SMILES: n1cnn(c1)Cc1c(SCc2ccccc2)cccc1.Cl
• Canonical SMILES: c1ccc(cc1)CSc1ccccc1Cn1cncn1.Cl
• InChI: InChI=1S/C16H15N3S.ClH/c1-2-6-14(7-3-1)11-20-16-9-5-4-8-15(16)10-19-13-17-12-18-19;/h1-9,12-13H,10-11H2;1H
• InChIKey: FKPMAWUEYNOGJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-(benzylsulfanyl)phenyl]methyl}-1H-1,2,4-triazole hydrochloride
• IUPAC Traditional name: 1-{[2-(benzylsulfanyl)phenyl]methyl}-1,2,4-triazole hydrochloride
• Synonyms: 1-{[2-(benzylsulfanyl)phenyl]methyl}-1H-1,2,4-triazole hydrochloride

Database IDs

• PubChem SID: 164303569
• PubChem CID: 71758274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6877491
• LogD (pH = 7.4): 3.6879687
• Log P: 3.6879716
• Molar Refractivity: 96.1688 cm^3
• Polarizability: 32.10266 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.342

Product Information

• Purity: 95%