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

• ChemBase ID: 273449
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: n12c(nnc1cccc2)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)Cc1nnc2n1cccc2
• InChI: InChI=1S/C13H12N4/c14-11-6-4-10(5-7-11)9-13-16-15-12-3-1-2-8-17(12)13/h1-8H,9,14H2
• InChIKey: KPQBQKDBTBBUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09943606
• PubChem SID: 164329359
• PubChem CID: 24704308

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9160769
• LogD (pH = 7.4): 0.9274298
• Log P: 0.92757636
• Molar Refractivity: 70.0156 cm^3
• Polarizability: 24.899237 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 1.15

Product Information

• Purity: 95%