N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}cyclopentanamine

• ChemBase ID: 268220
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: n12c(nnc1cccc2)CNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C12H16N4/c1-2-6-10(5-1)13-9-12-15-14-11-7-3-4-8-16(11)12/h3-4,7-8,10,13H,1-2,5-6,9H2
• InChIKey: AUEYIMOVHPKMHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}cyclopentanamine
• IUPAC Traditional name: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}cyclopentanamine
• Synonyms: N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}cyclopentanamine

Database IDs

• MDL Number: MFCD11162687
• PubChem SID: 164324130
• PubChem CID: 28710934

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8891892
• LogD (pH = 7.4): -0.17364657
• Log P: 0.7853149
• Molar Refractivity: 65.1408 cm^3
• Polarizability: 24.249588 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%