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

• ChemBase ID: 74058
• Molecular Formular: C14H11N3O3S
• Molecular Mass: 301.32044
• Monoisotopic Mass: 301.05211223
• SMILES: o1c(ccc1)c1nnc(n1c1ccc2c(c1)OCCO2)S
• Canonical SMILES: Sc1nnc(n1c1ccc2c(c1)OCCO2)c1ccco1
• InChI: InChI=1S/C14H11N3O3S/c21-14-16-15-13(11-2-1-5-18-11)17(14)9-3-4-10-12(8-9)20-7-6-19-10/h1-5,8H,6-7H2,(H,16,21)
• InChIKey: PCEBFLJWTODZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01314503
• PubChem SID: 162038977
• PubChem CID: 2736424

CALCULATED PROPERTIES

• Acid pKa: 7.4159336
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3930049
• LogD (pH = 7.4): 1.1165606
• Log P: 1.3981
• Molar Refractivity: 100.1556 cm^3
• Polarizability: 31.066217 Å^3
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-240°C

Safety Information

• Storage Warning: Irritant