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

• ChemBase ID: 234136
• Molecular Formular: C15H11Cl2N3S
• Molecular Mass: 336.23894
• Monoisotopic Mass: 335.00507373
• SMILES: n1(c(nnc1S)c1c(cc(cc1)Cl)Cl)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C15H11Cl2N3S/c16-11-6-7-12(13(17)8-11)14-18-19-15(21)20(14)9-10-4-2-1-3-5-10/h1-8H,9H2,(H,19,21)
• InChIKey: GZXSVNPTIUQBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-benzyl-5-(2,4-dichlorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-benzyl-5-(2,4-dichlorophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 23282-91-9
• MDL Number: MFCD02671623
• PubChem SID: 164290046
• PubChem CID: 822683

CALCULATED PROPERTIES

• Acid pKa: 7.3279696
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8465867
• LogD (pH = 7.4): 4.5330524
• Log P: 4.85279
• Molar Refractivity: 100.9326 cm^3
• Polarizability: 34.707527 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.789

Product Information

• Purity: 95%