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

• ChemBase ID: 269779
• Molecular Formular: C11H9N5
• Molecular Mass: 211.22266
• Monoisotopic Mass: 211.08579531
• SMILES: n1c(n[nH]c1N)c1nc2c(cc1)cccc2
• Canonical SMILES: Nc1[nH]nc(n1)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C11H9N5/c12-11-14-10(15-16-11)9-6-5-7-3-1-2-4-8(7)13-9/h1-6H,(H3,12,14,15,16)
• InChIKey: GURVWVXUVNIUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09811711
• PubChem SID: 164325689
• PubChem CID: 20118665

CALCULATED PROPERTIES

• Acid pKa: 10.961793
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4413075
• LogD (pH = 7.4): 2.441227
• Log P: 2.441343
• Molar Refractivity: 72.0536 cm^3
• Polarizability: 24.310663 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 297 - 299°C
• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%