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

• ChemBase ID: 249702
• Molecular Formular: C12H13FN4OS
• Molecular Mass: 280.3212232
• Monoisotopic Mass: 280.07941028
• SMILES: n1(c(nnc1S)N1CCOCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1c(S)nnc1N1CCOCC1
• InChI: InChI=1S/C12H13FN4OS/c13-9-2-1-3-10(8-9)17-11(14-15-12(17)19)16-4-6-18-7-5-16/h1-3,8H,4-7H2,(H,15,19)
• InChIKey: UMDIZVPHRYNVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07324807
• PubChem SID: 164305612
• PubChem CID: 4962609

CALCULATED PROPERTIES

• Acid pKa: 7.589944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9044152
• LogD (pH = 7.4): 1.6994414
• Log P: 1.908
• Molar Refractivity: 84.8985 cm^3
• Polarizability: 27.76465 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.479

Product Information

• Purity: 95%