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

• ChemBase ID: 252622
• Molecular Formular: C16H22ClN3S
• Molecular Mass: 323.88398
• Monoisotopic Mass: 323.1222964
• SMILES: n1(c(nnc1S)c1ccc(cc1)Cl)CC(CC)CCCC
• Canonical SMILES: CCCCC(Cn1c(S)nnc1c1ccc(cc1)Cl)CC
• InChI: InChI=1S/C16H22ClN3S/c1-3-5-6-12(4-2)11-20-15(18-19-16(20)21)13-7-9-14(17)10-8-13/h7-10,12H,3-6,11H2,1-2H3,(H,19,21)
• InChIKey: GKJZTGBIBUSJOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444437
• PubChem SID: 164308532
• PubChem CID: 16227334

CALCULATED PROPERTIES

• Acid pKa: 7.893308
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.545098
• LogD (pH = 7.4): 5.431097
• Log P: 5.54685
• Molar Refractivity: 103.6634 cm^3
• Polarizability: 36.115704 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.65

Product Information

• Purity: 95%