2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase ID: 267526
• Molecular Formular: C11H18N4
• Molecular Mass: 206.28742
• Monoisotopic Mass: 206.1531466
• SMILES: c1(n2c(nn1)CCCC2)C1NCCCC1
• Canonical SMILES: C1CCC(NC1)c1nnc2n1CCCC2
• InChI: InChI=1S/C11H18N4/c1-3-7-12-9(5-1)11-14-13-10-6-2-4-8-15(10)11/h9,12H,1-8H2
• InChIKey: IQNJOWIQIFYJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC Traditional name: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• Synonyms: 2-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

Database IDs

• MDL Number: MFCD17167113
• PubChem SID: 164323436
• PubChem CID: 50986273

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.097203285
• Log P: 0.6064743
• Molar Refractivity: 60.525 cm^3
• Polarizability: 22.744593 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6032081

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 0.113

Product Information

• Purity: 95%