4-(4-fluorophenyl)-5-[1-(piperidin-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233335
• Molecular Formular: C15H19FN4S
• Molecular Mass: 306.4015632
• Monoisotopic Mass: 306.13144585
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)F)C(N1CCCCC1)C
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1C(N1CCCCC1)C
• InChI: InChI=1S/C15H19FN4S/c1-11(19-9-3-2-4-10-19)14-17-18-15(21)20(14)13-7-5-12(16)6-8-13/h5-8,11H,2-4,9-10H2,1H3,(H,18,21)
• InChIKey: KNOGJOJWLPDNRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-[1-(piperidin-1-yl)ethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-[1-(piperidin-1-yl)ethyl]-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-fluorophenyl)-5-(1-piperidin-1-ylethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06335060
• PubChem SID: 164289245
• PubChem CID: 4995910

CALCULATED PROPERTIES

• Acid pKa: 7.7269034
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0722775
• LogD (pH = 7.4): 2.1865454
• Log P: 2.1528609
• Molar Refractivity: 96.4277 cm^3
• Polarizability: 32.937897 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 3.112

Product Information

• Purity: 95%