3-[(cyclopentylmethyl)amino]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid hydrochloride

• ChemBase ID: 55497
• Molecular Formular: C13H17ClN4O2
• Molecular Mass: 296.75268
• Monoisotopic Mass: 296.10400348
• SMILES: c12n(c(nn2)NCC2CCCC2)cccc1C(=O)O.Cl
• Canonical SMILES: OC(=O)c1cccn2c1nnc2NCC1CCCC1.Cl
• InChI: InChI=1S/C13H16N4O2.ClH/c18-12(19)10-6-3-7-17-11(10)15-16-13(17)14-8-9-4-1-2-5-9;/h3,6-7,9H,1-2,4-5,8H2,(H,14,16)(H,18,19);1H
• InChIKey: HTTUJDWZXOBDJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(cyclopentylmethyl)amino]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-[(cyclopentylmethyl)amino]-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid hydrochloride
• Synonyms: 3-[(Cyclopentylmethyl)amino][1,2,4]triazolo-[4,3-a]pyridine-8-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD18071335
• PubChem SID: 162060260
• PubChem CID: 56773598

CALCULATED PROPERTIES

• Acid pKa: 3.4384577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.83365446
• LogD (pH = 7.4): -2.1269627
• Log P: 0.9925784
• Molar Refractivity: 74.2199 cm^3
• Polarizability: 26.235712 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false