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

• ChemBase ID: 58953
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: n1nc(n(c1C)c1ccc2OCCOc2c1)S
• Canonical SMILES: Cc1nnc(n1c1ccc2c(c1)OCCO2)S
• InChI: InChI=1S/C11H11N3O2S/c1-7-12-13-11(17)14(7)8-2-3-9-10(6-8)16-5-4-15-9/h2-3,6H,4-5H2,1H3,(H,13,17)
• InChIKey: JVRQEBIQFZUKNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 306936-85-6
• MDL Number: MFCD01314502
• PubChem SID: 162063716
• PubChem CID: 2737417

CALCULATED PROPERTIES

• Acid pKa: 7.540854
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5326906
• LogD (pH = 7.4): 0.30923793
• Log P: 0.5368
• Molar Refractivity: 77.1038 cm^3
• Polarizability: 25.681295 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-230°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%