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

• ChemBase ID: 230936
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: n1(c(nnc1S)c1ccccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Sc1nnc(n1Cc1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C16H13N3O2S/c22-16-18-17-15(12-4-2-1-3-5-12)19(16)9-11-6-7-13-14(8-11)21-10-20-13/h1-8H,9-10H2,(H,18,22)
• InChIKey: OICGHPINVLKXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03951056
• PubChem SID: 164286846
• PubChem CID: 2375040

CALCULATED PROPERTIES

• Acid pKa: 7.7067904
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.265284
• LogD (pH = 7.4): 3.1017115
• Log P: 3.2679343
• Molar Refractivity: 97.0899 cm^3
• Polarizability: 33.414074 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.175

Product Information

• Purity: 95%