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

• ChemBase ID: 123447
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1c(n[nH]c1c1ccncc1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]c(n1)c1ccncc1
• InChI: InChI=1S/C13H11N5/c14-11-3-1-2-10(8-11)13-16-12(17-18-13)9-4-6-15-7-5-9/h1-8H,14H2,(H,16,17,18)
• InChIKey: UXUIWFOVSCERHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217800
• PubChem CID: 33779310

CALCULATED PROPERTIES

• Acid pKa: 11.144902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0171297
• LogD (pH = 7.4): 2.0295346
• Log P: 2.0297716
• Molar Refractivity: 91.9757 cm^3
• Polarizability: 27.055197 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true