1H-[1,2,3]triazolo[4,5-b]pyridine

• ChemBase ID: 146688
• Molecular Formular: C5H4N4
• Molecular Mass: 120.11206
• Monoisotopic Mass: 120.04359615
• SMILES: c1cc2c(nc1)nn[nH]2
• Canonical SMILES: c1cnc2c(c1)[nH]nn2
• InChI: InChI=1S/C5H4N4/c1-2-4-5(6-3-1)8-9-7-4/h1-3H,(H,6,7,8,9)
• InChIKey: VQNDBXJTIJKJPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-[1,2,3]triazolo[4,5-b]pyridine; 3H-[1,2,3]triazolo[4,5-b]pyridine
• IUPAC Traditional name: 1H-[1,2,3]triazolo[4,5-b]pyridine; 3H-[1,2,3]triazolo[4,5-b]pyridine
• Synonyms: 1H-1,2,3-Triazolo[4,5-b]pyridine; 3H-[1,2,3]Triazolo[4,5-b]pyridine; 1H-1,2,3-三唑并[4,5-b]吡啶

Database IDs

• CAS Number: 273-34-7
• MDL Number: MFCD00134183; MFCD01659957
• PubChem SID: 24862015; 162240880
• PubChem CID: 136085

CALCULATED PROPERTIES

• Acid pKa: 8.696964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45080137
• LogD (pH = 7.4): 0.43022335
• Log P: 0.4510718
• Molar Refractivity: 31.8538 cm^3
• Polarizability: 12.218278 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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): C5H4N4

DETAILS

Sigma Aldrich - 361011

Packaging
5 g in glass bottle