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

• ChemBase ID: 249648
• Molecular Formular: C14H18N4OS
• Molecular Mass: 290.38392
• Monoisotopic Mass: 290.12013222
• SMILES: n1(c(nnc1S)N1CCOCC1)c1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)n1c(S)nnc1N1CCOCC1
• InChI: InChI=1S/C14H18N4OS/c1-2-11-4-3-5-12(10-11)18-13(15-16-14(18)20)17-6-8-19-9-7-17/h3-5,10H,2,6-9H2,1H3,(H,16,20)
• InChIKey: QBYNLFNOUYGSKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07312687
• PubChem SID: 164305558
• PubChem CID: 4962561

CALCULATED PROPERTIES

• Acid pKa: 8.112011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6308005
• LogD (pH = 7.4): 2.5573237
• Log P: 2.632
• Molar Refractivity: 94.3243 cm^3
• Polarizability: 31.668348 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.277

Product Information

• Purity: 95%