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

• ChemBase ID: 233514
• Molecular Formular: C16H14ClN3OS
• Molecular Mass: 331.81986
• Monoisotopic Mass: 331.05461076
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)S)Cc1ccccc1
• Canonical SMILES: Clc1ccc(cc1)OCc1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C16H14ClN3OS/c17-13-6-8-14(9-7-13)21-11-15-18-19-16(22)20(15)10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,22)
• InChIKey: PQNQVDRTTPICCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(4-chlorophenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(4-chlorophenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-benzyl-5-[(4-chlorophenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD03051454
• PubChem SID: 164289424
• PubChem CID: 863272

CALCULATED PROPERTIES

• Acid pKa: 7.417836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8589046
• LogD (pH = 7.4): 3.5870867
• Log P: 3.8639436
• Molar Refractivity: 91.429 cm^3
• Polarizability: 34.65614 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 4.052

Product Information

• Purity: 95%