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

• ChemBase ID: 252643
• Molecular Formular: C9H9N3O3S
• Molecular Mass: 239.25106
• Monoisotopic Mass: 239.03646216
• SMILES: n1(c(nnc1)SCc1oc(C(=O)O)cc1)C
• Canonical SMILES: OC(=O)c1ccc(o1)CSc1nncn1C
• InChI: InChI=1S/C9H9N3O3S/c1-12-5-10-11-9(12)16-4-6-2-3-7(15-6)8(13)14/h2-3,5H,4H2,1H3,(H,13,14)
• InChIKey: UINASWJTVOUWEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444457
• PubChem SID: 164308553
• PubChem CID: 16227353

CALCULATED PROPERTIES

• Acid pKa: 3.144956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8227285
• LogD (pH = 7.4): -2.9259908
• Log P: 0.2485331
• Molar Refractivity: 60.6983 cm^3
• Polarizability: 21.873034 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.086

Product Information

• Purity: 95%