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

• ChemBase ID: 243821
• Molecular Formular: C7H6BrN5
• Molecular Mass: 240.06004
• Monoisotopic Mass: 238.98065722
• SMILES: n1(nc(nc1)N)c1ncccc1Br
• Canonical SMILES: Nc1ncn(n1)c1ncccc1Br
• InChI: InChI=1S/C7H6BrN5/c8-5-2-1-3-10-6(5)13-4-11-7(9)12-13/h1-4H,(H2,9,12)
• InChIKey: VEDQKDFKHDYJKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14651587
• PubChem SID: 164299731
• PubChem CID: 61372989

CALCULATED PROPERTIES

• Acid pKa: 15.144291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.367877
• LogD (pH = 7.4): 1.3679416
• Log P: 1.3679425
• Molar Refractivity: 54.0196 cm^3
• Polarizability: 19.072706 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.338

Product Information

• Purity: 95%