methyl 8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate

• ChemBase ID: 261418
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: n12c(nnc1c(ccc2)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1nnc2n1cccc2Cl
• InChI: InChI=1S/C8H6ClN3O2/c1-14-8(13)7-11-10-6-5(9)3-2-4-12(6)7/h2-4H,1H3
• InChIKey: MBKKPCXIZBJLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 8-chloro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxylate
• Synonyms: methyl 8-chloro-[1,2,4]triazolo[3,4-a]pyridine-3-carboxylate

Database IDs

• MDL Number: MFCD12912882
• PubChem SID: 164317328
• PubChem CID: 45791796

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.58416384
• LogD (pH = 7.4): 0.58416426
• Log P: 0.5841643
• Molar Refractivity: 52.4599 cm^3
• Polarizability: 18.888348 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 55°C
• Hydrophobicity(logP): 1.122

Product Information

• Purity: 95%