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

• ChemBase ID: 232962
• Molecular Formular: C11H11N3O2S
• Molecular Mass: 249.28894
• Monoisotopic Mass: 249.05719761
• SMILES: c1(n(c(nn1)S)C)C1Oc2c(OC1)cccc2
• Canonical SMILES: Cn1c(S)nnc1C1COc2c(O1)cccc2
• InChI: InChI=1S/C11H11N3O2S/c1-14-10(12-13-11(14)17)9-6-15-7-4-2-3-5-8(7)16-9/h2-5,9H,6H2,1H3,(H,13,17)
• InChIKey: AXQYFFSCZDILKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04110811
• PubChem SID: 164288872
• PubChem CID: 2821707

CALCULATED PROPERTIES

• Acid pKa: 7.4135356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4130989
• LogD (pH = 7.4): 1.1393673
• Log P: 1.4181857
• Molar Refractivity: 66.2511 cm^3
• Polarizability: 25.022562 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.426

Product Information

• Purity: 95%