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

• ChemBase ID: 230423
• Molecular Formular: C12H14ClN3OS
• Molecular Mass: 283.77706
• Monoisotopic Mass: 283.05461076
• SMILES: c1(n(c(nn1)S)CCCOC)c1c(Cl)cccc1
• Canonical SMILES: COCCCn1c(S)nnc1c1ccccc1Cl
• InChI: InChI=1S/C12H14ClN3OS/c1-17-8-4-7-16-11(14-15-12(16)18)9-5-2-3-6-10(9)13/h2-3,5-6H,4,7-8H2,1H3,(H,15,18)
• InChIKey: UPKKQODMZQGYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03658042
• PubChem SID: 164286333
• PubChem CID: 2196450

CALCULATED PROPERTIES

• Acid pKa: 7.6289625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5341206
• LogD (pH = 7.4): 2.3452923
• Log P: 2.5372565
• Molar Refractivity: 87.4241 cm^3
• Polarizability: 29.46547 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.391

Product Information

• Purity: 95%