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

• ChemBase ID: 236905
• Molecular Formular: C15H12ClN3OS
• Molecular Mass: 317.79328
• Monoisotopic Mass: 317.0389607
• SMILES: n1(c(nnc1COc1c(Cl)cccc1)S)c1ccccc1
• Canonical SMILES: Clc1ccccc1OCc1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H12ClN3OS/c16-12-8-4-5-9-13(12)20-10-14-17-18-15(21)19(14)11-6-2-1-3-7-11/h1-9H,10H2,(H,18,21)
• InChIKey: UPOKCEDDNKPMMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01647434
• PubChem SID: 164292815
• PubChem CID: 3349588

CALCULATED PROPERTIES

• Acid pKa: 7.3902106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.23619
• LogD (pH = 7.4): 2.9479423
• Log P: 3.2416
• Molar Refractivity: 96.9133 cm^3
• Polarizability: 33.592995 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.94

Product Information

• Purity: 95%