5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 233336
• Molecular Formular: C12H15FN4S
• Molecular Mass: 266.3377032
• Monoisotopic Mass: 266.10014572
• SMILES: c1(n(c(nn1)S)c1ccc(cc1)F)C(N(C)C)C
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nnc1C(N(C)C)C
• InChI: InChI=1S/C12H15FN4S/c1-8(16(2)3)11-14-15-12(18)17(11)10-6-4-9(13)5-7-10/h4-8H,1-3H3,(H,15,18)
• InChIKey: OPJFMGPDPMLGQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-[1-(dimethylamino)ethyl]-4-(4-fluorophenyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD06335064
• PubChem SID: 164289246
• PubChem CID: 3870842

CALCULATED PROPERTIES

• Acid pKa: 7.652216
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.30608213
• LogD (pH = 7.4): 1.4180816
• Log P: 1.3921381
• Molar Refractivity: 84.2857 cm^3
• Polarizability: 28.144735 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.768

Product Information

• Purity: 95%