5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxylic acid

• ChemBase ID: 124371
• Molecular Formular: C8H7N3O3S
• Molecular Mass: 225.22448
• Monoisotopic Mass: 225.0208121
• SMILES: c1([nH]cnn1)SCc1oc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C8H7N3O3S/c12-7(13)6-2-1-5(14-6)3-15-8-9-4-10-11-8/h1-2,4H,3H2,(H,12,13)(H,9,10,11)
• InChIKey: GNWPFJRHXNYZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxylic acid
• IUPAC Traditional name: 5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxylic acid
• Synonyms: 5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoic acid; 5-(((4H-1,2,4-triazol-3-yl)thio)methyl)furan-2-carboxylic acid

Database IDs

• CAS Number: 915920-97-7
• MDL Number: MFCD09729284
• PubChem SID: 162218724
• PubChem CID: 16782583

CALCULATED PROPERTIES

• Acid pKa: 3.1541107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.046283
• LogD (pH = 7.4): -3.163589
• Log P: 0.013634825
• Molar Refractivity: 55.8016 cm^3
• Polarizability: 20.13098 Å^3
• Polar Surface Area: 92.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true