4-benzyl-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 240083
• Molecular Formular: C17H17N3O2S
• Molecular Mass: 327.40078
• Monoisotopic Mass: 327.1041478
• SMILES: n1(c(n[nH]c1=S)c1cc(c(cc1)OC)OC)Cc1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1n[nH]c(=S)n1Cc1ccccc1
• InChI: InChI=1S/C17H17N3O2S/c1-21-14-9-8-13(10-15(14)22-2)16-18-19-17(23)20(16)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,19,23)
• InChIKey: IIDFAXMMSCHQJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
• IUPAC Traditional name: 4-benzyl-5-(3,4-dimethoxyphenyl)-2H-1,2,4-triazole-3-thione
• Synonyms: 4-benzyl-3-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

Database IDs

• MDL Number: MFCD01242676
• PubChem SID: 164295993
• PubChem CID: 701679

CALCULATED PROPERTIES

• Acid pKa: 7.7312174
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8146412
• LogD (pH = 7.4): 3.6657007
• Log P: 3.8169923
• Molar Refractivity: 94.2627 cm^3
• Polarizability: 36.181183 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%