3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 243344
• Molecular Formular: C19H22N4S
• Molecular Mass: 338.46978
• Monoisotopic Mass: 338.15651772
• SMILES: n1(c(n[nH]c1=S)c1ccc(N(CC)CC)cc1)c1c(C)cccc1
• Canonical SMILES: CCN(c1ccc(cc1)c1n[nH]c(=S)n1c1ccccc1C)CC
• InChI: InChI=1S/C19H22N4S/c1-4-22(5-2)16-12-10-15(11-13-16)18-20-21-19(24)23(18)17-9-7-6-8-14(17)3/h6-13H,4-5H2,1-3H3,(H,21,24)
• InChIKey: XAJRGLUHUADUFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 5-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 5-[4-(diethylamino)phenyl]-4-(2-methylphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione

Database IDs

• MDL Number: MFCD06375926
• PubChem SID: 164299254
• PubChem CID: 2463107

CALCULATED PROPERTIES

• Acid pKa: 7.2129254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3449354
• LogD (pH = 7.4): 5.0428004
• Log P: 5.4009013
• Molar Refractivity: 105.4683 cm^3
• Polarizability: 39.599037 Å^3
• Polar Surface Area: 30.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 232 - 234°C
• Hydrophobicity(logP): 4.302

Product Information

• Purity: 95%