2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethan-1-amine

• ChemBase ID: 120818
• Molecular Formular: C8H10N4
• Molecular Mass: 162.1918
• Monoisotopic Mass: 162.09054634
• SMILES: n12c(nnc1CCN)cccc2
• Canonical SMILES: NCCc1nnc2n1cccc2
• InChI: InChI=1S/C8H10N4/c9-5-4-8-11-10-7-3-1-2-6-12(7)8/h1-3,6H,4-5,9H2
• InChIKey: FKNUBXUNMZSEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethan-1-amine
• IUPAC Traditional name: 2-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethanamine
• Synonyms: 2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

Database IDs

• PubChem SID: 162215171
• PubChem CID: 4962484

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.763554
• LogD (pH = 7.4): -2.9174182
• Log P: -0.7649546
• Molar Refractivity: 48.6524 cm^3
• Polarizability: 17.533443 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true