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

• ChemBase ID: 232042
• Molecular Formular: C9H9N3OS
• Molecular Mass: 207.25226
• Monoisotopic Mass: 207.04663292
• SMILES: n1(c(nnc1)S)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1cnnc1S
• InChI: InChI=1S/C9H9N3OS/c1-13-8-5-3-2-4-7(8)12-6-10-11-9(12)14/h2-6H,1H3,(H,11,14)
• InChIKey: QRAKHSMJURHRMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 66297-54-9
• MDL Number: MFCD03988199
• PubChem SID: 164287952
• PubChem CID: 2433152

CALCULATED PROPERTIES

• Acid pKa: 7.660547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68151987
• LogD (pH = 7.4): 0.50113255
• Log P: 0.6845
• Molar Refractivity: 68.1689 cm^3
• Polarizability: 22.121803 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 1.608

Product Information

• Purity: 95%