3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thiol

• ChemBase ID: 248632
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: n1c(n[nH]c1S)c1cc2c(OCCO2)cc1
• Canonical SMILES: Sc1[nH]nc(n1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H9N3O2S/c16-10-11-9(12-13-10)6-1-2-7-8(5-6)15-4-3-14-7/h1-2,5H,3-4H2,(H2,11,12,13,16)
• InChIKey: ZHOBQSALBYAPFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thiol
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-1,2,4-triazole-3-thiol
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-thiol

Database IDs

• MDL Number: MFCD11212860
• PubChem SID: 164304542
• PubChem CID: 43164183

CALCULATED PROPERTIES

• Acid pKa: 7.4327097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1879747
• LogD (pH = 7.4): 1.9215801
• Log P: 2.1928437
• Molar Refractivity: 72.7711 cm^3
• Polarizability: 23.914595 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 2.593

Product Information

• Purity: 95%