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

• ChemBase ID: 246523
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: n1(c(n[nH]c1=S)c1ccc(N(CC)CC)cc1)Cc1occc1
• Canonical SMILES: CCN(c1ccc(cc1)c1n[nH]c(=S)n1Cc1ccco1)CC
• InChI: InChI=1S/C17H20N4OS/c1-3-20(4-2)14-9-7-13(8-10-14)16-18-19-17(23)21(16)12-15-6-5-11-22-15/h5-11H,3-4,12H2,1-2H3,(H,19,23)
• InChIKey: VXGNLDAECPQSFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06375924
• PubChem SID: 164302433
• PubChem CID: 2463103

CALCULATED PROPERTIES

• Acid pKa: 7.729127
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9249647
• LogD (pH = 7.4): 3.8610256
• Log P: 4.014241
• Molar Refractivity: 97.653 cm^3
• Polarizability: 36.5127 Å^3
• Polar Surface Area: 44.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.528

Product Information

• Purity: 95%