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

• ChemBase ID: 234135
• Molecular Formular: C14H9Cl2N3S
• Molecular Mass: 322.21236
• Monoisotopic Mass: 320.98942366
• SMILES: c1(n(c(nn1)S)c1ccccc1)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C14H9Cl2N3S/c15-9-6-7-11(12(16)8-9)13-17-18-14(20)19(13)10-4-2-1-3-5-10/h1-8H,(H,18,20)
• InChIKey: FZHHEYHBLWXVLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 92151-02-5
• MDL Number: MFCD00298568
• PubChem SID: 164290045
• PubChem CID: 742321

CALCULATED PROPERTIES

• Acid pKa: 7.297727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1622066
• LogD (pH = 7.4): 3.8288918
• Log P: 4.1689
• Molar Refractivity: 106.4169 cm^3
• Polarizability: 33.619144 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.905

Product Information

• Purity: 95%