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

• ChemBase ID: 270319
• Molecular Formular: C13H12N4
• Molecular Mass: 224.26118
• Monoisotopic Mass: 224.1061964
• SMILES: n12c(nnc1cccc2)c1cc(c(cc1)N)C
• Canonical SMILES: Nc1ccc(cc1C)c1nnc2n1cccc2
• InChI: InChI=1S/C13H12N4/c1-9-8-10(5-6-11(9)14)13-16-15-12-4-2-3-7-17(12)13/h2-8H,14H2,1H3
• InChIKey: WTOVBGFEPYHXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09944785
• PubChem SID: 164326229
• PubChem CID: 24705390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5045484
• LogD (pH = 7.4): 1.5083152
• Log P: 1.5083635
• Molar Refractivity: 80.9958 cm^3
• Polarizability: 25.580488 Å^3
• Polar Surface Area: 56.21 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.9

Product Information

• Purity: 95%