5-(5-chloro-2-methoxyphenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231828
• Molecular Formular: C9H8ClN3OS
• Molecular Mass: 241.69732
• Monoisotopic Mass: 241.00766057
• SMILES: c1([nH]c(nn1)S)c1c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1c1nnc([nH]1)S)Cl
• InChI: InChI=1S/C9H8ClN3OS/c1-14-7-3-2-5(10)4-6(7)8-11-9(15)13-12-8/h2-4H,1H3,(H2,11,12,13,15)
• InChIKey: RJPQQJHHHGTVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03983038
• PubChem SID: 164287738
• PubChem CID: 2367275

CALCULATED PROPERTIES

• Acid pKa: 7.24878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1355064
• LogD (pH = 7.4): 1.6792514
• Log P: 2.142925
• Molar Refractivity: 73.0817 cm^3
• Polarizability: 24.004028 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.05

Product Information

• Purity: 95%