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

• ChemBase ID: 252808
• Molecular Formular: C11H18N4O2S
• Molecular Mass: 270.35122
• Monoisotopic Mass: 270.11504684
• SMILES: n1(c(nnc1S)N1CCOCC1)CC1OCCC1
• Canonical SMILES: Sc1nnc(n1CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C11H18N4O2S/c18-11-13-12-10(14-3-6-16-7-4-14)15(11)8-9-2-1-5-17-9/h9H,1-8H2,(H,13,18)
• InChIKey: PPRYRQSBWFHMST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691154
• PubChem SID: 164308718
• PubChem CID: 16227438

CALCULATED PROPERTIES

• Acid pKa: 7.935711
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8859865
• LogD (pH = 7.4): 0.78153634
• Log P: 0.8878398
• Molar Refractivity: 72.8399 cm^3
• Polarizability: 26.953436 Å^3
• Polar Surface Area: 52.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): -1.945

Product Information

• Purity: 95%