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

• ChemBase ID: 232777
• Molecular Formular: C11H10FN3O2S
• Molecular Mass: 267.2794032
• Monoisotopic Mass: 267.0477758
• SMILES: c1(n(c(nn1)SCC(=O)O)C)c1c(F)cccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1C)c1ccccc1F
• InChI: InChI=1S/C11H10FN3O2S/c1-15-10(7-4-2-3-5-8(7)12)13-14-11(15)18-6-9(16)17/h2-5H,6H2,1H3,(H,16,17)
• InChIKey: BLERKUNSBFDKJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04036356
• PubChem SID: 164288687
• PubChem CID: 2060536

CALCULATED PROPERTIES

• Acid pKa: 3.7400222
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.0027060711
• LogD (pH = 7.4): -1.5250684
• Log P: 1.764589
• Molar Refractivity: 77.9081 cm^3
• Polarizability: 25.308872 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.026

Product Information

• Purity: 95%