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

• ChemBase ID: 113888
• Molecular Formular: C16H11FN4S
• Molecular Mass: 310.3487432
• Monoisotopic Mass: 310.06884559
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)F)c1c[nH]c2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H11FN4S/c17-10-5-7-11(8-6-10)21-15(19-20-16(21)22)13-9-18-14-4-2-1-3-12(13)14/h1-9,18H,(H,20,22)
• InChIKey: RMHFLCQJVFOYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-fluorophenyl)-5-(1H-indol-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-(4-fluorophenyl)-5-(1H-indol-3-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-(4-fluorophenyl)-5-(1{H}-indol-3-yl)-4{H}-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD04971905
• PubChem SID: 162098785
• PubChem CID: 5627710

CALCULATED PROPERTIES

• Acid pKa: 7.8153977
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.371741
• LogD (pH = 7.4): 3.2372482
• Log P: 3.3738
• Molar Refractivity: 108.1102 cm^3
• Polarizability: 34.74648 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.99

Product Information

• Purity: 95+%