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

• ChemBase ID: 233447
• Molecular Formular: C11H10FN3S
• Molecular Mass: 235.2806032
• Monoisotopic Mass: 235.05794656
• SMILES: c1(n(c(nn1)S)C1CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1nnc(n1C1CC1)S
• InChI: InChI=1S/C11H10FN3S/c12-9-4-2-1-3-8(9)10-13-14-11(16)15(10)7-5-6-7/h1-4,7H,5-6H2,(H,14,16)
• InChIKey: HPMFVZZJXKKQLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03961601
• PubChem SID: 164289357
• PubChem CID: 2378240

CALCULATED PROPERTIES

• Acid pKa: 7.5488534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.524747
• LogD (pH = 7.4): 2.3069463
• Log P: 2.5284941
• Molar Refractivity: 74.138 cm^3
• Polarizability: 23.98384 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.858

Product Information

• Purity: 95%