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

• ChemBase ID: 234140
• Molecular Formular: C11H11Cl2N3S
• Molecular Mass: 288.19614
• Monoisotopic Mass: 287.00507373
• SMILES: c1(n(c(nn1)S)C(C)C)c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)c1nnc(n1C(C)C)S
• InChI: InChI=1S/C11H11Cl2N3S/c1-6(2)16-10(14-15-11(16)17)8-4-3-7(12)5-9(8)13/h3-6H,1-2H3,(H,15,17)
• InChIKey: QTLJEZIIVJVRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263759
• PubChem SID: 164290050
• PubChem CID: 3766485

CALCULATED PROPERTIES

• Acid pKa: 7.2096105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.893584
• LogD (pH = 7.4): 3.5196497
• Log P: 3.9017
• Molar Refractivity: 85.4874 cm^3
• Polarizability: 28.817389 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%