6-chloro-[1,2,4]triazolo[4,3-a]pyridine

• ChemBase ID: 43982
• Molecular Formular: C6H4ClN3
• Molecular Mass: 153.56906
• Monoisotopic Mass: 153.00937482
• SMILES: n12c(nnc2)ccc(c1)Cl
• Canonical SMILES: Clc1ccc2n(c1)cnn2
• InChI: InChI=1S/C6H4ClN3/c7-5-1-2-6-9-8-4-10(6)3-5/h1-4H
• InChIKey: XPQSFULFENPUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-[1,2,4]triazolo[4,3-a]pyridine
• IUPAC Traditional name: 6-chloro-[1,2,4]triazolo[4,3-a]pyridine
• Synonyms: 6-Chloro[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• MDL Number: MFCD11100235
• PubChem SID: 162048745
• PubChem CID: 30772115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.40269354
• LogD (pH = 7.4): 0.4031368
• Log P: 0.40314245
• Molar Refractivity: 40.9574 cm^3
• Polarizability: 14.330706 Å^3
• Polar Surface Area: 30.19 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143 °C; 141-143°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%