3-(morpholin-4-yl)-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 266400
• Molecular Formular: C8H11F3N4OS
• Molecular Mass: 268.2593496
• Monoisotopic Mass: 268.06056665
• SMILES: n1(c(n[nH]c1=S)N1CCOCC1)CC(F)(F)F
• Canonical SMILES: FC(Cn1c(n[nH]c1=S)N1CCOCC1)(F)F
• InChI: InChI=1S/C8H11F3N4OS/c9-8(10,11)5-15-6(12-13-7(15)17)14-1-3-16-4-2-14/h1-5H2,(H,13,17)
• InChIKey: MNGPUZWMHAEQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(morpholin-4-yl)-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-(morpholin-4-yl)-4-(2,2,2-trifluoroethyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 3-(morpholin-4-yl)-4-(2,2,2-trifluoroethyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD15209663
• PubChem SID: 164322310
• PubChem CID: 47002689

CALCULATED PROPERTIES

• Acid pKa: 7.557592
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5499883
• LogD (pH = 7.4): 1.3462873
• Log P: 1.5534896
• Molar Refractivity: 59.4459 cm^3
• Polarizability: 21.788052 Å^3
• Polar Surface Area: 40.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): -2.388

Product Information

• Purity: 95%