4-(furan-2-ylmethyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233524
• Molecular Formular: C15H15N3O3S
• Molecular Mass: 317.3629
• Monoisotopic Mass: 317.08341236
• SMILES: n1(c(nnc1COc1ccc(cc1)OC)S)Cc1occc1
• Canonical SMILES: COc1ccc(cc1)OCc1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C15H15N3O3S/c1-19-11-4-6-12(7-5-11)21-10-14-16-17-15(22)18(14)9-13-3-2-8-20-13/h2-8H,9-10H2,1H3,(H,17,22)
• InChIKey: JWEQEZQZUGSODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-ylmethyl)-5-(4-methoxyphenoxymethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(furan-2-ylmethyl)-5-(4-methoxyphenoxymethyl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(2-furylmethyl)-5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD05261230
• PubChem SID: 164289434
• PubChem CID: 2427285

CALCULATED PROPERTIES

• Acid pKa: 7.1994896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1541905
• LogD (pH = 7.4): 1.7748057
• Log P: 2.1624742
• Molar Refractivity: 85.4783 cm^3
• Polarizability: 32.209602 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.464

Product Information

• Purity: 95%