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

• ChemBase ID: 230076
• Molecular Formular: C14H18ClN3S
• Molecular Mass: 295.83082
• Monoisotopic Mass: 295.09099627
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CCCCCC
• Canonical SMILES: CCCCCCn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C14H18ClN3S/c1-2-3-4-5-10-18-13(16-17-14(18)19)11-6-8-12(15)9-7-11/h6-9H,2-5,10H2,1H3,(H,17,19)
• InChIKey: UCPLAVBQPRIAKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03152455
• PubChem SID: 164285986
• PubChem CID: 2345095

CALCULATED PROPERTIES

• Acid pKa: 7.794874
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.735128
• LogD (pH = 7.4): 4.5968094
• Log P: 4.7373085
• Molar Refractivity: 94.5908 cm^3
• Polarizability: 32.430374 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.202

Product Information

• Purity: 95%