5-phenyl-4-(1-phenylethyl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 259637
• Molecular Formular: C16H15N3S
• Molecular Mass: 281.3754
• Monoisotopic Mass: 281.0986685
• SMILES: n1(c(nnc1S)c1ccccc1)C(c1ccccc1)C
• Canonical SMILES: Sc1nnc(n1C(c1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C16H15N3S/c1-12(13-8-4-2-5-9-13)19-15(17-18-16(19)20)14-10-6-3-7-11-14/h2-12H,1H3,(H,18,20)
• InChIKey: UIDGOCKLFASPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-4-(1-phenylethyl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-phenyl-4-(1-phenylethyl)-1,2,4-triazole-3-thiol
• Synonyms: 5-phenyl-4-(1-phenylethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD11982546
• PubChem SID: 164315547
• PubChem CID: 43149357

CALCULATED PROPERTIES

• Acid pKa: 8.144979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.060271
• LogD (pH = 7.4): 3.9923496
• Log P: 4.061276
• Molar Refractivity: 95.7418 cm^3
• Polarizability: 32.83213 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 3.919

Product Information

• Purity: 95%