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

• ChemBase ID: 264574
• Molecular Formular: C10H11N3O2S
• Molecular Mass: 237.27824
• Monoisotopic Mass: 237.05719761
• SMILES: c1([nH]c(nn1)S)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1c1nnc([nH]1)S
• InChI: InChI=1S/C10H11N3O2S/c1-14-6-3-4-7(8(5-6)15-2)9-11-10(16)13-12-9/h3-5H,1-2H3,(H2,11,12,13,16)
• InChIKey: HIGDCZFWAGDTRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08753809
• PubChem SID: 164320484
• PubChem CID: 17621074

CALCULATED PROPERTIES

• Acid pKa: 7.571652
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3776535
• LogD (pH = 7.4): 1.1159388
• Log P: 1.381209
• Molar Refractivity: 74.7401 cm^3
• Polarizability: 24.64353 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 1.841

Product Information

• Purity: 95%