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

• ChemBase ID: 230359
• Molecular Formular: C16H22ClN3S
• Molecular Mass: 323.88398
• Monoisotopic Mass: 323.1222964
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CCCCCCCC
• Canonical SMILES: CCCCCCCCn1c(S)nnc1c1ccc(cc1)Cl
• InChI: InChI=1S/C16H22ClN3S/c1-2-3-4-5-6-7-12-20-15(18-19-16(20)21)13-8-10-14(17)11-9-13/h8-11H,2-7,12H2,1H3,(H,19,21)
• InChIKey: WHHIEPBEFAZURJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03653067
• PubChem SID: 164286269
• PubChem CID: 2376011

CALCULATED PROPERTIES

• Acid pKa: 7.7828393
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.624206
• LogD (pH = 7.4): 5.482638
• Log P: 5.626446
• Molar Refractivity: 103.7928 cm^3
• Polarizability: 36.115707 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.26

Product Information

• Purity: 95%