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

• ChemBase ID: 124359
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1c(n[nH]c1c1ccncc1)c1c(N)cccc1
• Canonical SMILES: Nc1ccccc1c1n[nH]c(n1)c1ccncc1
• InChI: InChI=1S/C13H11N5/c14-11-4-2-1-3-10(11)13-16-12(17-18-13)9-5-7-15-8-6-9/h1-8H,14H2,(H,16,17,18)
• InChIKey: JGODTGGRKRVWEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218712
• PubChem CID: 46397962

CALCULATED PROPERTIES

• Acid pKa: 11.13515
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.019418
• LogD (pH = 7.4): 2.0295618
• Log P: 2.0297716
• Molar Refractivity: 91.9757 cm^3
• Polarizability: 27.054897 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true