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

• ChemBase ID: 249713
• Molecular Formular: C14H17FN4OS
• Molecular Mass: 308.3743832
• Monoisotopic Mass: 308.1107104
• SMILES: n1(c(nnc1S)c1ccc(cc1)F)CCN1CCOCC1
• Canonical SMILES: Fc1ccc(cc1)c1nnc(n1CCN1CCOCC1)S
• InChI: InChI=1S/C14H17FN4OS/c15-12-3-1-11(2-4-12)13-16-17-14(21)19(13)6-5-18-7-9-20-10-8-18/h1-4H,5-10H2,(H,17,21)
• InChIKey: FBISWOXHMLWDOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07312999
• PubChem SID: 164305623
• PubChem CID: 4962619

CALCULATED PROPERTIES

• Acid pKa: 7.7117
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7867609
• LogD (pH = 7.4): 1.6379339
• Log P: 1.6600118
• Molar Refractivity: 94.0204 cm^3
• Polarizability: 31.7279 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 1.954

Product Information

• Purity: 95%