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

• ChemBase ID: 249707
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1(c(nnc1S)N1CCOCC1)Cc1ccccc1
• Canonical SMILES: Sc1nnc(n1Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C13H16N4OS/c19-13-15-14-12(16-6-8-18-9-7-16)17(13)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,15,19)
• InChIKey: XELCUSOTELYBFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07311126
• PubChem SID: 164305617
• PubChem CID: 4962614

CALCULATED PROPERTIES

• Acid pKa: 8.009512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1921208
• LogD (pH = 7.4): 2.1022725
• Log P: 2.193724
• Molar Refractivity: 79.1978 cm^3
• Polarizability: 29.15684 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): 2.132

Product Information

• Purity: 95%