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

• ChemBase ID: 239699
• Molecular Formular: C13H11N3OS2
• Molecular Mass: 289.37594
• Monoisotopic Mass: 289.03435399
• SMILES: n1(c(nnc1S)c1sccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(S)nnc1c1cccs1
• InChI: InChI=1S/C13H11N3OS2/c1-17-10-6-4-9(5-7-10)16-12(14-15-13(16)18)11-3-2-8-19-11/h2-8H,1H3,(H,15,18)
• InChIKey: RFYLLDLQZITCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05989052
• PubChem SID: 164295609
• PubChem CID: 978141

CALCULATED PROPERTIES

• Acid pKa: 7.7609406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.293281
• LogD (pH = 7.4): 2.1438534
• Log P: 2.2956
• Molar Refractivity: 100.1604 cm^3
• Polarizability: 31.053667 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.957

Product Information

• Purity: 95%