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

• ChemBase ID: 234712
• Molecular Formular: C15H13N3O3S
• Molecular Mass: 315.34702
• Monoisotopic Mass: 315.06776229
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccccc1)c1c(occ1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)c1ccoc1C
• InChI: InChI=1S/C15H13N3O3S/c1-10-12(7-8-21-10)14-16-17-15(22-9-13(19)20)18(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,19,20)
• InChIKey: FQFZXGQHTAWYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06337000
• PubChem SID: 164290622
• PubChem CID: 2120110

CALCULATED PROPERTIES

• Acid pKa: 4.4051547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.99237704
• LogD (pH = 7.4): -0.7942279
• Log P: 2.1199
• Molar Refractivity: 105.4517 cm^3
• Polarizability: 32.71577 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.141

Product Information

• Purity: 95%