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

• ChemBase ID: 123548
• Molecular Formular: C11H14N4
• Molecular Mass: 202.25566
• Monoisotopic Mass: 202.12184647
• SMILES: n12c(nnc1cccc2)C1CCNCC1
• Canonical SMILES: N1CCC(CC1)c1nnc2n1cccc2
• InChI: InChI=1S/C11H14N4/c1-2-8-15-10(3-1)13-14-11(15)9-4-6-12-7-5-9/h1-3,8-9,12H,4-7H2
• InChIKey: AQOMRKUKXBCFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 4-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 3-(piperidin-4-yl)-[1,2,4]triazolo[4,3-a]pyridine; 3-(4-piperidinyl)[1,2,4]triazolo[4,3-a]pyridine

Database IDs

• CAS Number: 852627-78-2
• MDL Number: MFCD07364378
• PubChem SID: 162217901
• PubChem CID: 4962747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.193672
• LogD (pH = 7.4): -2.4893234
• Log P: 0.025740383
• Molar Refractivity: 61.0249 cm^3
• Polarizability: 22.328854 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true