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

• ChemBase ID: 17591
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1(c(nnc1S)COc1ccccc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C15H13N3OS/c20-15-17-16-14(11-19-13-9-5-2-6-10-13)18(15)12-7-3-1-4-8-12/h1-10H,11H2,(H,17,20)
• InChIKey: CQOIKLYYYATDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(phenoxymethyl)-4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 5-(phenoxymethyl)-4-phenyl-4H-1,2,4-triazole-3-thiol; 5-Phenoxymethyl-4-phenyl-4H-[1,2,4]triazole-3-thiol

Database IDs

• MDL Number: MFCD00619001
• PubChem SID: 160980898
• PubChem CID: 720920

CALCULATED PROPERTIES

• Acid pKa: 7.7780204
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.72137
• LogD (pH = 7.4): 2.5767627
• Log P: 2.7236
• Molar Refractivity: 92.1085 cm^3
• Polarizability: 31.720173 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.667

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%