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

• ChemBase ID: 239664
• Molecular Formular: C13H10FN3OS
• Molecular Mass: 275.3014032
• Monoisotopic Mass: 275.05286118
• SMILES: n1(c(nnc1S)c1c(F)cccc1)Cc1occc1
• Canonical SMILES: Sc1nnc(n1Cc1ccco1)c1ccccc1F
• InChI: InChI=1S/C13H10FN3OS/c14-11-6-2-1-5-10(11)12-15-16-13(19)17(12)8-9-4-3-7-18-9/h1-7H,8H2,(H,16,19)
• InChIKey: BGJFTJXWNRNAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364201
• PubChem SID: 164295574
• PubChem CID: 752417

CALCULATED PROPERTIES

• Acid pKa: 7.2724104
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8406234
• LogD (pH = 7.4): 2.4994586
• Log P: 2.8476493
• Molar Refractivity: 83.9303 cm^3
• Polarizability: 27.5036 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%