2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 311661
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: c1([nH]c(nn1)SCC(=O)O)c1occc1
• Canonical SMILES: OC(=O)CSc1nnc([nH]1)c1ccco1
• InChI: InChI=1S/C8H7N3O3S/c12-6(13)4-15-8-9-7(10-11-8)5-2-1-3-14-5/h1-3H,4H2,(H,12,13)(H,9,10,11)
• InChIKey: DRKDHTIUTZPSCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {[5-(2-furyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• CAS Number: 30452-55-2
• MDL Number: MFCD03044555

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1306081
• LogD (pH = 7.4): -3.1418045
• Log P: 0.4584576
• Molar Refractivity: 65.1859 cm^3
• Polarizability: 20.78978 Å^3
• Polar Surface Area: 92.01 Å^2