3-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid

• ChemBase ID: 232360
• Molecular Formular: C12H9N3O3S
• Molecular Mass: 275.28316
• Monoisotopic Mass: 275.03646216
• SMILES: c1(c(oc2c1cccc2)C(=O)O)CSc1[nH]cnn1
• Canonical SMILES: OC(=O)c1oc2c(c1CSc1nnc[nH]1)cccc2
• InChI: InChI=1S/C12H9N3O3S/c16-11(17)10-8(5-19-12-13-6-14-15-12)7-3-1-2-4-9(7)18-10/h1-4,6H,5H2,(H,16,17)(H,13,14,15)
• InChIKey: PALBENMSWBWCBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 3-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]-1-benzofuran-2-carboxylic acid
• Synonyms: 3-(4H-[1,2,4]Triazol-3-ylsulfanylmethyl)-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD04612979
• PubChem SID: 164288270
• PubChem CID: 2461598

CALCULATED PROPERTIES

• Acid pKa: 3.1138911
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8331434
• LogD (pH = 7.4): -1.9146637
• Log P: 1.2474405
• Molar Refractivity: 72.0978 cm^3
• Polarizability: 27.509474 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.354

Product Information

• Purity: 95%