5-(2H-1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 231594
• Molecular Formular: C15H11N3O2S
• Molecular Mass: 297.33174
• Monoisotopic Mass: 297.05719761
• SMILES: n1(c(nnc1S)c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H11N3O2S/c21-15-17-16-14(18(15)11-4-2-1-3-5-11)10-6-7-12-13(8-10)20-9-19-12/h1-8H,9H2,(H,17,21)
• InChIKey: JNBWDMDSUVQYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2H-1,3-benzodioxol-5-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2H-1,3-benzodioxol-5-yl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-Benzo[1,3]dioxol-5-yl-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03976138
• PubChem SID: 164287504
• PubChem CID: 2423962

CALCULATED PROPERTIES

• Acid pKa: 7.6996784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8145068
• LogD (pH = 7.4): 2.64673
• Log P: 2.8172
• Molar Refractivity: 102.5742 cm^3
• Polarizability: 32.3322 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.145

Product Information

• Purity: 95%