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

• ChemBase ID: 121523
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: [nH]1c(nnc1S)c1ccncc1
• Canonical SMILES: Sc1nnc([nH]1)c1ccncc1
• InChI: InChI=1S/C7H6N4S/c12-7-9-6(10-11-7)5-1-3-8-4-2-5/h1-4H,(H2,9,10,11,12)
• InChIKey: PBTAXYKMCKLQSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14910-06-6; 1477-24-3
• MDL Number: MFCD00468122
• PubChem SID: 162215876; 24867480
• PubChem CID: 920433

CALCULATED PROPERTIES

• Acid pKa: 7.5283666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46397495
• LogD (pH = 7.4): 0.20919564
• Log P: 0.47887915
• Molar Refractivity: 59.6568 cm^3
• Polarizability: 18.701242 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 308-313 °C(lit.); 319 - 321°C
• Hydrophobicity(logP): 0.849

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C7H6N4S

DETAILS

Sigma Aldrich - 438901

Packaging
1 g in glass bottle