4-phenyl-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione

• ChemBase ID: 239650
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: n1(c(n[nH]c1=S)c1cc(c(c(c1)OC)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1n[nH]c(=S)n1c1ccccc1
• InChI: InChI=1S/C17H17N3O3S/c1-21-13-9-11(10-14(22-2)15(13)23-3)16-18-19-17(24)20(16)12-7-5-4-6-8-12/h4-10H,1-3H3,(H,19,24)
• InChIKey: JUOJRUNKJAFMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00129466
• PubChem SID: 164295560
• PubChem CID: 716384

CALCULATED PROPERTIES

• Acid pKa: 7.2109036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5850718
• LogD (pH = 7.4): 3.2347598
• Log P: 3.5928063
• Molar Refractivity: 95.8909 cm^3
• Polarizability: 36.848682 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.88

Product Information

• Purity: 95%