5-(4-fluorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 239666
• Molecular Formular: C13H10FN3OS
• Molecular Mass: 275.3014032
• Monoisotopic Mass: 275.05286118
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)Cc1occc1
• Canonical SMILES: Fc1ccc(cc1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C13H10FN3OS/c14-10-5-3-9(4-6-10)12-15-16-13(19)17(12)8-11-2-1-7-18-11/h1-7H,8H2,(H,16,19)
• InChIKey: XWHXJAFKCIAONE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(4-fluorophenyl)-4-(furan-2-ylmethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-(4-fluorophenyl)-4-(furan-2-ylmethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD07364205
• PubChem SID: 164295576
• PubChem CID: 4139265

CALCULATED PROPERTIES

• Acid pKa: 7.239361
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8400397
• LogD (pH = 7.4): 2.481858
• Log P: 2.8476493
• Molar Refractivity: 83.9303 cm^3
• Polarizability: 27.495174 Å^3
• Polar Surface Area: 43.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.831

Product Information

• Purity: 95%