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

• ChemBase ID: 230210
• Molecular Formular: C16H13N3O2S
• Molecular Mass: 311.35832
• Monoisotopic Mass: 311.07284767
• SMILES: n1(c(nnc1S)C1Oc2c(OC1)cccc2)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C16H13N3O2S/c22-16-18-17-15(19(16)11-6-2-1-3-7-11)14-10-20-12-8-4-5-9-13(12)21-14/h1-9,14H,10H2,(H,18,22)
• InChIKey: OEPIZVRBKFHAIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD03152336
• PubChem SID: 164286120
• PubChem CID: 2975321

CALCULATED PROPERTIES

• Acid pKa: 7.5938883
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.484705
• LogD (pH = 7.4): 2.2810152
• Log P: 2.4881
• Molar Refractivity: 96.348 cm^3
• Polarizability: 33.499237 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.312

Product Information

• Purity: 95%