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

• ChemBase ID: 233319
• Molecular Formular: C15H16FN3O3S
• Molecular Mass: 337.3692432
• Monoisotopic Mass: 337.08964061
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)F)CC1OCCC1
• Canonical SMILES: OC(=O)CSc1nnc(n1CC1CCCO1)c1ccc(cc1)F
• InChI: InChI=1S/C15H16FN3O3S/c16-11-5-3-10(4-6-11)14-17-18-15(23-9-13(20)21)19(14)8-12-2-1-7-22-12/h3-6,12H,1-2,7-9H2,(H,20,21)
• InChIKey: ORDUAXVHGGNNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04639764
• PubChem SID: 164289229
• PubChem CID: 3803253

CALCULATED PROPERTIES

• Acid pKa: 3.7363567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.41590467
• LogD (pH = 7.4): -1.1088238
• Log P: 2.183178
• Molar Refractivity: 96.1628 cm^3
• Polarizability: 32.635967 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133°C
• Hydrophobicity(logP): 1.274

Product Information

• Purity: 95%