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

• ChemBase ID: 57734
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: [nH]1c(nnc1S)c1cnccc1
• Canonical SMILES: Sc1nnc([nH]1)c1cccnc1
• InChI: InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-2-1-3-8-4-5/h1-4H,(H2,9,10,11,12)
• InChIKey: GAYWCADKXYCKCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol
• Synonyms: 5-(pyridin-3-yl)-4H-1,2,4-triazole-3-thiol; 1,2-Dihydro-5-(3-pyridinyl)-3H-1,2,4-triazole-3-thione; 5-(3-Pyridyl)-4H-1,2,4-triazole-3-thiol; 5-Pyridin-3-yl-4H-1,2,4-triazole-3-thiol; 1,2-二氢-5-(3-吡啶基)-3H-1,2,4-三唑-3-硫酮; 5-(3-吡啶基)-4H-1,2,4-三唑-3-硫醇

Database IDs

• CAS Number: 32362-88-2
• MDL Number: MFCD00207933
• PubChem SID: 162062497; 24885594
• PubChem CID: 717047

CALCULATED PROPERTIES

• Acid pKa: 7.5226192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46166405
• LogD (pH = 7.4): 0.19231316
• Log P: 0.47887915
• Molar Refractivity: 59.6568 cm^3
• Polarizability: 18.70382 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 296-302 °C; 304 - 306°C
• Hydrophobicity(logP): 0.338

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H6N4S

DETAILS

Sigma Aldrich - 680796

Packaging
5 g in glass bottle