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

• ChemBase ID: 12722
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: c1cncc(c1)n1c(nnc1)S
• Canonical SMILES: Sc1nncn1c1cccnc1
• InChI: InChI=1S/C7H6N4S/c12-7-10-9-5-11(7)6-2-1-3-8-4-6/h1-5H,(H,10,12)
• InChIKey: HYAQFLRHPHXTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29982-33-0
• MDL Number: MFCD02223579
• PubChem SID: 160976029
• PubChem CID: 776467

CALCULATED PROPERTIES

• Acid pKa: 7.416864
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.51685244
• LogD (pH = 7.4): -0.65893215
• Log P: -0.3747
• Molar Refractivity: 59.5488 cm^3
• Polarizability: 18.70611 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false