5-(4-phenyl-4H-1,2,4-triazol-3-yl)pyridin-2-amine

• ChemBase ID: 244769
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1(c(nnc1)c1cnc(cc1)N)c1ccccc1
• Canonical SMILES: Nc1ccc(cn1)c1nncn1c1ccccc1
• InChI: InChI=1S/C13H11N5/c14-12-7-6-10(8-15-12)13-17-16-9-18(13)11-4-2-1-3-5-11/h1-9H,(H2,14,15)
• InChIKey: XIUGXHSDZUNYKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-phenyl-4H-1,2,4-triazol-3-yl)pyridin-2-amine
• IUPAC Traditional name: 5-(4-phenyl-1,2,4-triazol-3-yl)pyridin-2-amine
• Synonyms: 5-(4-phenyl-4H-1,2,4-triazol-3-yl)pyridin-2-amine

Database IDs

• MDL Number: MFCD18554229
• PubChem SID: 164300679
• PubChem CID: 63259778

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41573855
• LogD (pH = 7.4): 0.7344554
• Log P: 0.7406
• Molar Refractivity: 92.1812 cm^3
• Polarizability: 27.06153 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 1.469

Product Information

• Purity: 95%