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

• ChemBase ID: 230367
• Molecular Formular: C11H12ClN3S
• Molecular Mass: 253.75108
• Monoisotopic Mass: 253.04404608
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CCC
• Canonical SMILES: CCCn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H12ClN3S/c1-2-7-15-10(13-14-11(15)16)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3,(H,14,16)
• InChIKey: OAEBWSLECZJOLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-4-propyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-propyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-Chloro-phenyl)-4-propyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03655890
• PubChem SID: 164286277
• PubChem CID: 2386029

CALCULATED PROPERTIES

• Acid pKa: 7.6018267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4002438
• LogD (pH = 7.4): 3.2019732
• Log P: 3.4036026
• Molar Refractivity: 80.7878 cm^3
• Polarizability: 26.906347 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.615

Product Information

• Purity: 95%