3-[5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]aniline

• ChemBase ID: 123445
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1c([nH]nc1c1cc(N)ccc1)c1ncccc1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]c(n1)c1ccccn1
• InChI: InChI=1S/C13H11N5/c14-10-5-3-4-9(8-10)12-16-13(18-17-12)11-6-1-2-7-15-11/h1-8H,14H2,(H,16,17,18)
• InChIKey: XQUDJJUJMHFDQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• IUPAC Traditional name: 3-[5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]aniline
• Synonyms: 3-(5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl)aniline

Database IDs

• PubChem SID: 162217798
• PubChem CID: 33779304

CALCULATED PROPERTIES

• Acid pKa: 8.246823
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.413379
• LogD (pH = 7.4): 2.3608072
• Log P: 2.4168847
• Molar Refractivity: 91.6037 cm^3
• Polarizability: 27.06547 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true