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

• ChemBase ID: 240085
• Molecular Formular: C15H15N3O2S
• Molecular Mass: 301.3635
• Monoisotopic Mass: 301.08849774
• SMILES: n1(c(nnc1COc1cc(ccc1)C)S)Cc1occc1
• Canonical SMILES: Cc1cccc(c1)OCc1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C15H15N3O2S/c1-11-4-2-5-12(8-11)20-10-14-16-17-15(21)18(14)9-13-6-3-7-19-13/h2-8H,9-10H2,1H3,(H,17,21)
• InChIKey: BFDCKJCXUUYYGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04426474
• PubChem SID: 164295995
• PubChem CID: 3688238

CALCULATED PROPERTIES

• Acid pKa: 7.455947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8289478
• LogD (pH = 7.4): 2.5736878
• Log P: 2.833567
• Molar Refractivity: 84.0563 cm^3
• Polarizability: 31.43602 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.774

Product Information

• Purity: 95%