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

• ChemBase ID: 232370
• Molecular Formular: C13H13N3O2S
• Molecular Mass: 275.32622
• Monoisotopic Mass: 275.07284767
• SMILES: c1(n(c(nn1)S)CC=C)C1Oc2c(OC1)cccc2
• Canonical SMILES: C=CCn1c(S)nnc1C1COc2c(O1)cccc2
• InChI: InChI=1S/C13H13N3O2S/c1-2-7-16-12(14-15-13(16)19)11-8-17-9-5-3-4-6-10(9)18-11/h2-6,11H,1,7-8H2,(H,15,19)
• InChIKey: UXWIWMSECBUGBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04612083
• PubChem SID: 164288280
• PubChem CID: 3308925

CALCULATED PROPERTIES

• Acid pKa: 7.521607
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.145462
• LogD (pH = 7.4): 1.9170964
• Log P: 2.1494355
• Molar Refractivity: 75.4138 cm^3
• Polarizability: 28.524633 Å^3
• Polar Surface Area: 49.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 115°C
• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%