4-[4-(benzyloxy)phenyl]-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 73521
• Molecular Formular: C19H15N3O2S
• Molecular Mass: 349.4063
• Monoisotopic Mass: 349.08849774
• SMILES: o1cccc1c1nnc(n1c1ccc(cc1)OCc1ccccc1)S
• Canonical SMILES: Sc1nnc(n1c1ccc(cc1)OCc1ccccc1)c1ccco1
• InChI: InChI=1S/C19H15N3O2S/c25-19-21-20-18(17-7-4-12-23-17)22(19)15-8-10-16(11-9-15)24-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,21,25)
• InChIKey: QXDIZBGNNXNFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(benzyloxy)phenyl]-5-(furan-2-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-[4-(benzyloxy)phenyl]-5-(furan-2-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-[4-(Benzyloxy)phenyl]-5-(2-furyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01567271
• PubChem SID: 162038440
• PubChem CID: 2735499

CALCULATED PROPERTIES

• Acid pKa: 7.5211773
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.601195
• LogD (pH = 7.4): 3.369673
• Log P: 3.6052
• Molar Refractivity: 120.274 cm^3
• Polarizability: 38.864605 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236-238°C

Safety Information

• Storage Warning: Irritant