N-(1-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}ethyl)cyclopentanamine

• ChemBase ID: 268225
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: c1(n2c(nn1)cccc2)C(NC1CCCC1)C
• Canonical SMILES: CC(c1nnc2n1cccc2)NC1CCCC1
• InChI: InChI=1S/C13H18N4/c1-10(14-11-6-2-3-7-11)13-16-15-12-8-4-5-9-17(12)13/h4-5,8-11,14H,2-3,6-7H2,1H3
• InChIKey: XEDZJBKFMCTCPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12496156
• PubChem SID: 164324135
• PubChem CID: 43230912

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3838084
• LogD (pH = 7.4): 0.31492212
• Log P: 1.3540791
• Molar Refractivity: 69.6347 cm^3
• Polarizability: 26.092323 Å^3
• Polar Surface Area: 42.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.459

Product Information

• Purity: 95%