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

• ChemBase ID: 17592
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: c1(n(c2ccccc2)c(=S)[nH]n1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(=S)n1c1ccccc1
• InChI: InChI=1S/C15H13N3OS/c1-19-13-9-7-11(8-10-13)14-16-17-15(20)18(14)12-5-3-2-4-6-12/h2-10H,1H3,(H,17,20)
• InChIKey: NUWCQEKKUKYOIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01151900
• PubChem SID: 160980899
• PubChem CID: 764320

CALCULATED PROPERTIES

• Acid pKa: 7.212175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9004343
• LogD (pH = 7.4): 3.5507393
• Log P: 3.9081488
• Molar Refractivity: 82.9645 cm^3
• Polarizability: 31.820726 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false