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

• ChemBase ID: 232483
• Molecular Formular: C8H5Cl2N3S
• Molecular Mass: 246.1164
• Monoisotopic Mass: 244.95812354
• SMILES: c1([nH]c(nn1)S)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)c1nnc([nH]1)S)Cl
• InChI: InChI=1S/C8H5Cl2N3S/c9-4-1-2-6(10)5(3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
• InChIKey: NMMKMPMKLSTYQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04614713
• PubChem SID: 164288393
• PubChem CID: 3791918

CALCULATED PROPERTIES

• Acid pKa: 6.9119487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8886757
• LogD (pH = 7.4): 2.2192628
• Log P: 2.904641
• Molar Refractivity: 71.4233 cm^3
• Polarizability: 23.391357 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.308

Product Information

• Purity: 95%