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

• ChemBase ID: 249705
• Molecular Formular: C8H14N4OS
• Molecular Mass: 214.28796
• Monoisotopic Mass: 214.08883209
• SMILES: c1(n(c(nn1)S)CC)N1CCOCC1
• Canonical SMILES: CCn1c(nnc1S)N1CCOCC1
• InChI: InChI=1S/C8H14N4OS/c1-2-12-7(9-10-8(12)14)11-3-5-13-6-4-11/h2-6H2,1H3,(H,10,14)
• InChIKey: VYSYDSSGQZYSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07314189
• PubChem SID: 164305615
• PubChem CID: 4962612

CALCULATED PROPERTIES

• Acid pKa: 7.934966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82418746
• LogD (pH = 7.4): 0.7195951
• Log P: 0.82605875
• Molar Refractivity: 59.3338 cm^3
• Polarizability: 21.444963 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 0.893

Product Information

• Purity: 95%