4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 73367
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: n1c(n(c2ccc3c(c2)OCCO3)cn1)S
• Canonical SMILES: Sc1nncn1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9N3O2S/c16-10-12-11-6-13(10)7-1-2-8-9(5-7)15-4-3-14-8/h1-2,5-6H,3-4H2,(H,12,16)
• InChIKey: XOGSWMRNIXQQGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(3,4-Ethylenedioxyphenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD01567272
• PubChem SID: 162038287
• PubChem CID: 2737414

CALCULATED PROPERTIES

• Acid pKa: 7.3915997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24854274
• LogD (pH = 7.4): -0.03899213
• Log P: 0.254
• Molar Refractivity: 72.6631 cm^3
• Polarizability: 23.922445 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182°C

Safety Information

• Storage Warning: Irritant/Stench