4-(1,2,3-thiadiazol-4-yl)pyridine

• ChemBase ID: 297875
• Molecular Formular: C7H5N3S
• Molecular Mass: 163.1997
• Monoisotopic Mass: 163.02041818
• SMILES: c1cnccc1c1csnn1
• Canonical SMILES: n1ccc(cc1)c1csnn1
• InChI: InChI=1S/C7H5N3S/c1-3-8-4-2-6(1)7-5-11-10-9-7/h1-5H
• InChIKey: CBBNSZNUEUONCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3-thiadiazol-4-yl)pyridine
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)pyridine
• Synonyms: 4-(1,2,3-Thiadiazol-4-yl)pyridine; 4-(4-Pyridyl)-1,2,3-thiadiazole; 4-(4-吡啶基)-1,2,3-巯基二唑

Database IDs

• MDL Number: MFCD00793696
• PubChem SID: 180683406
• PubChem CID: 1471810

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3737729
• LogD (pH = 7.4): 1.3773409
• Log P: 1.3773867
• Molar Refractivity: 42.9633 cm^3
• Polarizability: 17.307077 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 96%