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

• ChemBase ID: 243336
• Molecular Formular: C14H20N4S
• Molecular Mass: 276.4004
• Monoisotopic Mass: 276.14086766
• SMILES: n1(c(n[nH]c1=S)c1ccc(N(CC)CC)cc1)CC
• Canonical SMILES: CCN(c1ccc(cc1)c1n[nH]c(=S)n1CC)CC
• InChI: InChI=1S/C14H20N4S/c1-4-17(5-2)12-9-7-11(8-10-12)13-15-16-14(19)18(13)6-3/h7-10H,4-6H2,1-3H3,(H,16,19)
• InChIKey: BBTVQOOSFNMLMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03900786
• PubChem SID: 164299246
• PubChem CID: 2463110

CALCULATED PROPERTIES

• Acid pKa: 7.742755
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4958148
• LogD (pH = 7.4): 3.4369442
• Log P: 3.5863295
• Molar Refractivity: 85.3981 cm^3
• Polarizability: 31.910044 Å^3
• Polar Surface Area: 30.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.113

Product Information

• Purity: 95%