4-[2-(pyridin-2-yl)ethyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 269407
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: n1(c(nnc1)S)CCc1ncccc1
• Canonical SMILES: Sc1nncn1CCc1ccccn1
• InChI: InChI=1S/C9H10N4S/c14-9-12-11-7-13(9)6-4-8-3-1-2-5-10-8/h1-3,5,7H,4,6H2,(H,12,14)
• InChIKey: CGZBCUJMSHBRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11201339
• PubChem SID: 164325317
• PubChem CID: 29064797

CALCULATED PROPERTIES

• Acid pKa: 7.5428715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48040026
• LogD (pH = 7.4): 0.4916217
• Log P: 0.7207427
• Molar Refractivity: 58.2417 cm^3
• Polarizability: 21.556946 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 0.494

Product Information

• Purity: 95%