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

• ChemBase ID: 230187
• Molecular Formular: C13H11N3OS2
• Molecular Mass: 289.37594
• Monoisotopic Mass: 289.03435399
• SMILES: n1(c(nnc1S)c1sccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(S)nnc1c1cccs1
• InChI: InChI=1S/C13H11N3OS2/c1-17-10-6-3-2-5-9(10)16-12(14-15-13(16)18)11-7-4-8-19-11/h2-8H,1H3,(H,15,18)
• InChIKey: TYPKVFOOVVIUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyphenyl)-5-(thiophen-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2-methoxyphenyl)-5-(thiophen-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-Methoxy-phenyl)-5-thiophen-2-yl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD02854422
• PubChem SID: 164286097
• PubChem CID: 891613

CALCULATED PROPERTIES

• Acid pKa: 7.8072176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2935143
• LogD (pH = 7.4): 2.1568503
• Log P: 2.2956
• Molar Refractivity: 100.1604 cm^3
• Polarizability: 31.061039 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.603

Product Information

• Purity: 95%