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

• ChemBase ID: 239656
• Molecular Formular: C14H13N3O2S
• Molecular Mass: 287.33692
• Monoisotopic Mass: 287.07284767
• SMILES: n1(c(nnc1COc1ccccc1)S)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)COc1ccccc1
• InChI: InChI=1S/C14H13N3O2S/c20-14-16-15-13(10-19-11-5-2-1-3-6-11)17(14)9-12-7-4-8-18-12/h1-8H,9-10H2,(H,16,20)
• InChIKey: MMJKBYLCILTRMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04426473
• PubChem SID: 164295566
• PubChem CID: 3688237

CALCULATED PROPERTIES

• Acid pKa: 7.3728805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3145635
• LogD (pH = 7.4): 2.022332
• Log P: 2.3201454
• Molar Refractivity: 79.0151 cm^3
• Polarizability: 29.674456 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.275

Product Information

• Purity: 95%