6-(chloromethyl)-3-(oxolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine hydrochloride

• ChemBase ID: 33500
• Molecular Formular: C11H13Cl2N3O
• Molecular Mass: 274.14642
• Monoisotopic Mass: 273.04356741
• SMILES: n12c(nnc1ccc(c2)CCl)C1OCCC1.Cl
• Canonical SMILES: ClCc1ccc2n(c1)c(nn2)C1CCCO1.Cl
• InChI: InChI=1S/C11H12ClN3O.ClH/c12-6-8-3-4-10-13-14-11(15(10)7-8)9-2-1-5-16-9;/h3-4,7,9H,1-2,5-6H2;1H
• InChIKey: XWOZGYSLRWCAON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(chloromethyl)-3-(oxolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine hydrochloride
• IUPAC Traditional name: 6-(chloromethyl)-3-(oxolan-2-yl)-[1,2,4]triazolo[4,3-a]pyridine hydrochloride
• Synonyms: 6-(Chloromethyl)-3-tetrahydrofuran-2-yl[1,2,4]-triazolo[4,3-a]pyridine hydrochloride

Database IDs

• MDL Number: MFCD12026832
• PubChem SID: 160996807
• PubChem CID: 46736922

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.95297694
• LogD (pH = 7.4): 0.95303607
• Log P: 0.9530368
• Molar Refractivity: 64.1999 cm^3
• Polarizability: 23.432291 Å^3
• Polar Surface Area: 39.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false