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

• ChemBase ID: 239674
• Molecular Formular: C13H10N4S
• Molecular Mass: 254.3103
• Monoisotopic Mass: 254.06261734
• SMILES: n1(c(nnc1S)c1ncccc1)c1ccccc1
• Canonical SMILES: Sc1nnc(n1c1ccccc1)c1ccccn1
• InChI: InChI=1S/C13H10N4S/c18-13-16-15-12(11-8-4-5-9-14-11)17(13)10-6-2-1-3-7-10/h1-9H,(H,16,18)
• InChIKey: WARXPHYYFONLBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05721292
• PubChem SID: 164295584
• PubChem CID: 12359321

CALCULATED PROPERTIES

• Acid pKa: 7.890257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.218373
• LogD (pH = 7.4): 2.1023333
• Log P: 2.2201
• Molar Refractivity: 94.2784 cm^3
• Polarizability: 29.007776 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.89

Product Information

• Purity: 95%