4-phenyl-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 57471
• Molecular Formular: C8H7N3S
• Molecular Mass: 177.22628
• Monoisotopic Mass: 177.03606824
• SMILES: c1nnc(n1c1ccccc1)S
• Canonical SMILES: Sc1nncn1c1ccccc1
• InChI: InChI=1S/C8H7N3S/c12-8-10-9-6-11(8)7-4-2-1-3-5-7/h1-6H,(H,10,12)
• InChIKey: PUGUFBAPNSPHHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 4-phenyl-1,2,4-triazole-3-thiol
• Synonyms: 4-Phenyl-4H-1,2,4-triazole-3-thiol

Database IDs

• CAS Number: 5373-72-8
• MDL Number: MFCD00227514; MFCD00186737
• PubChem SID: 162062234
• PubChem CID: 786454

CALCULATED PROPERTIES

• Acid pKa: 7.8074408
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9350479
• LogD (pH = 7.4): 0.7985112
• Log P: 0.9372
• Molar Refractivity: 61.7057 cm^3
• Polarizability: 19.60366 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): 0.482

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%