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

• ChemBase ID: 245658
• Molecular Formular: C7H6FN5
• Molecular Mass: 179.1544432
• Monoisotopic Mass: 179.06072344
• SMILES: n1(nc(nc1)N)c1ncccc1F
• Canonical SMILES: Nc1ncn(n1)c1ncccc1F
• InChI: InChI=1S/C7H6FN5/c8-5-2-1-3-10-6(5)13-4-11-7(9)12-13/h1-4H,(H2,9,12)
• InChIKey: OFBREVGULAOKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16859680
• PubChem SID: 164301568
• PubChem CID: 62734935

CALCULATED PROPERTIES

• Acid pKa: 15.138685
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7418306
• LogD (pH = 7.4): 0.741891
• Log P: 0.7418918
• Molar Refractivity: 46.6132 cm^3
• Polarizability: 15.884625 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.382

Product Information

• Purity: 95%