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

• ChemBase ID: 37111
• Molecular Formular: C15H13N3OS
• Molecular Mass: 283.34822
• Monoisotopic Mass: 283.07793305
• SMILES: n1c(n(c(n1)c1cc(ccc1)OC)c1ccccc1)S
• Canonical SMILES: COc1cccc(c1)c1nnc(n1c1ccccc1)S
• InChI: InChI=1S/C15H13N3OS/c1-19-13-9-5-6-11(10-13)14-16-17-15(20)18(14)12-7-3-2-4-8-12/h2-10H,1H3,(H,17,20)
• InChIKey: BZWWZZJEHWWCAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174573-90-1
• MDL Number: MFCD00245838; MFCD00423358
• PubChem SID: 161000418
• PubChem CID: 877394

CALCULATED PROPERTIES

• Acid pKa: 7.9712286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8787432
• LogD (pH = 7.4): 2.780206
• Log P: 2.8802
• Molar Refractivity: 103.2705 cm^3
• Polarizability: 32.412453 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.782

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%