2-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase ID: 297540
• Molecular Formular: C12H9N5
• Molecular Mass: 223.23336
• Monoisotopic Mass: 223.08579531
• SMILES: c1ccnc(c1)c1nc([nH]n1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1[nH]nc(n1)c1ccccn1
• InChI: InChI=1S/C12H9N5/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9/h1-8H,(H,15,16,17)
• InChIKey: WOFXUCJTFGKKIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC Traditional name: 2-[5-(pyridin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine
• Synonyms: 2-[5-(4-Pyridyl)-1H-1,2,4-triazol-3-yl)pyridine; 3-(2-Pyridyl)-5-(4-pyridyl)-1,2,4-triazole; 3-(2-吡啶)-5-(4-吡啶)-1,2,4-三唑

Database IDs

• CAS Number: 36770-50-0
• MDL Number: MFCD00107797
• PubChem SID: 180683071
• PubChem CID: 2803172

CALCULATED PROPERTIES

• Acid pKa: 8.413213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9535816
• LogD (pH = 7.4): 1.9246802
• Log P: 1.9638305
• Molar Refractivity: 84.7464 cm^3
• Polarizability: 25.022888 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 2
• 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: 99%