5-(pyridin-2-yl)-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 276204
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: [nH]1c(nnc1S)c1ncccc1
• Canonical SMILES: Sc1nnc([nH]1)c1ccccn1
• InChI: InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-3-1-2-4-8-5/h1-4H,(H2,9,10,11,12)
• InChIKey: KQELXNGDFDVDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01678549
• PubChem SID: 164332114
• PubChem CID: 3007102

CALCULATED PROPERTIES

• Acid pKa: 7.3138704
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8585363
• LogD (pH = 7.4): 0.36876187
• Log P: 0.86472946
• Molar Refractivity: 59.2848 cm^3
• Polarizability: 18.710627 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): 0.548

Product Information

• Purity: 95%