2-[(3-aminophenyl)methyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 257450
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: n12c(=O)n(nc1cccc2)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)Cn1nc2n(c1=O)cccc2
• InChI: InChI=1S/C13H12N4O/c14-11-5-3-4-10(8-11)9-17-13(18)16-7-2-1-6-12(16)15-17/h1-8H,9,14H2
• InChIKey: NKKXFXLFJPYPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminophenyl)methyl]-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-[(3-aminophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-(3-aminobenzyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

Database IDs

• MDL Number: MFCD09813985
• PubChem SID: 164313360
• PubChem CID: 20119315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5877075
• LogD (pH = 7.4): 1.606273
• Log P: 1.606515
• Molar Refractivity: 70.9547 cm^3
• Polarizability: 25.488955 Å^3
• Polar Surface Area: 61.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.314

Product Information

• Purity: 95%