4-(4-ethoxyphenyl)-5-(thiophen-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239701
• Molecular Formular: C15H15N3OS2
• Molecular Mass: 317.4291
• Monoisotopic Mass: 317.06565412
• SMILES: n1(c(nnc1S)Cc1sccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(S)nnc1Cc1cccs1
• InChI: InChI=1S/C15H15N3OS2/c1-2-19-12-7-5-11(6-8-12)18-14(16-17-15(18)20)10-13-4-3-9-21-13/h3-9H,2,10H2,1H3,(H,17,20)
• InChIKey: DBWODRHDZGTNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364230
• PubChem SID: 164295611
• PubChem CID: 16637049

CALCULATED PROPERTIES

• Acid pKa: 7.7630196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9754117
• LogD (pH = 7.4): 2.8266578
• Log P: 2.9778
• Molar Refractivity: 98.97 cm^3
• Polarizability: 33.96151 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.2

Product Information

• Purity: 95%