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

• ChemBase ID: 118266
• Molecular Formular: C13H11N5
• Molecular Mass: 237.25994
• Monoisotopic Mass: 237.10144538
• SMILES: n1c([nH]nc1c1ccc(N)cc1)c1cnccc1
• Canonical SMILES: Nc1ccc(cc1)c1n[nH]c(n1)c1cccnc1
• InChI: InChI=1S/C13H11N5/c14-11-5-3-9(4-6-11)12-16-13(18-17-12)10-2-1-7-15-8-10/h1-8H,14H2,(H,16,17,18)
• InChIKey: CGKIQMWBWXMWGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11058002
• PubChem SID: 162098610
• PubChem CID: 26343161

CALCULATED PROPERTIES

• Acid pKa: 11.168635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0167863
• LogD (pH = 7.4): 2.0295336
• Log P: 2.0297716
• Molar Refractivity: 91.9757 cm^3
• Polarizability: 27.053127 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.474

Product Information

• Purity: 95+%