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

• ChemBase ID: 257324
• Molecular Formular: C7H12N4OS
• Molecular Mass: 200.26138
• Monoisotopic Mass: 200.07318202
• SMILES: c1(n(c(nn1)S)C)N1CCOCC1
• Canonical SMILES: Sc1nnc(n1C)N1CCOCC1
• InChI: InChI=1S/C7H12N4OS/c1-10-6(8-9-7(10)13)11-2-4-12-5-3-11/h2-5H2,1H3,(H,9,13)
• InChIKey: YXGMOJMATVVZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09041978
• PubChem SID: 164313234
• PubChem CID: 16768372

CALCULATED PROPERTIES

• Acid pKa: 7.8598876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46707296
• LogD (pH = 7.4): 0.34554476
• Log P: 0.4692508
• Molar Refractivity: 54.5852 cm^3
• Polarizability: 19.616861 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): -1.917

Product Information

• Purity: 95%