3-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid

• ChemBase ID: 249476
• Molecular Formular: C11H10FN3O2S
• Molecular Mass: 267.2794032
• Monoisotopic Mass: 267.0477758
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1c(S)nnc1c1ccc(cc1)F
• InChI: InChI=1S/C11H10FN3O2S/c12-8-3-1-7(2-4-8)10-13-14-11(18)15(10)6-5-9(16)17/h1-4H,5-6H2,(H,14,18)(H,16,17)
• InChIKey: UHKZACXAHHWUBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(4-fluorophenyl)-5-sulfanyl-1,2,4-triazol-4-yl]propanoic acid
• Synonyms: 3-[3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl]propanoic acid

Database IDs

• MDL Number: MFCD06655835
• PubChem SID: 164305386
• PubChem CID: 4962415

CALCULATED PROPERTIES

• Acid pKa: 3.8744545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1393991
• LogD (pH = 7.4): -1.7035589
• Log P: 1.7779256
• Molar Refractivity: 77.7108 cm^3
• Polarizability: 25.37128 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.596

Product Information

• Purity: 95%