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

• ChemBase ID: 234450
• Molecular Formular: C19H18FN3O5S
• Molecular Mass: 419.4267232
• Monoisotopic Mass: 419.09511991
• SMILES: n1(c(nnc1SCC(=O)O)c1cc(c(c(c1)OC)OC)OC)c1c(F)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1nnc(n1c1ccccc1F)SCC(=O)O
• InChI: InChI=1S/C19H18FN3O5S/c1-26-14-8-11(9-15(27-2)17(14)28-3)18-21-22-19(29-10-16(24)25)23(18)13-7-5-4-6-12(13)20/h4-9H,10H2,1-3H3,(H,24,25)
• InChIKey: NAKTVGRCBGRKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05273441
• PubChem SID: 164290360
• PubChem CID: 2110616

CALCULATED PROPERTIES

• Acid pKa: 3.5167868
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.3207332
• LogD (pH = 7.4): -1.1679642
• Log P: 2.3026
• Molar Refractivity: 127.3946 cm^3
• Polarizability: 41.3591 Å^3
• Polar Surface Area: 95.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%