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

• ChemBase ID: 249703
• Molecular Formular: C13H16N4OS
• Molecular Mass: 276.35734
• Monoisotopic Mass: 276.10448215
• SMILES: n1(c(nnc1S)N1CCOCC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1c(S)nnc1N1CCOCC1
• InChI: InChI=1S/C13H16N4OS/c1-10-3-2-4-11(9-10)17-12(14-15-13(17)19)16-5-7-18-8-6-16/h2-4,9H,5-8H2,1H3,(H,15,19)
• InChIKey: FPKCRDQOTPCFAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07311129
• PubChem SID: 164305613
• PubChem CID: 4962610

CALCULATED PROPERTIES

• Acid pKa: 8.073966
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2344065
• LogD (pH = 7.4): 2.154824
• Log P: 2.2357
• Molar Refractivity: 89.7233 cm^3
• Polarizability: 29.828238 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): 0.801

Product Information

• Purity: 95%