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

• ChemBase ID: 266848
• Molecular Formular: C7H6BrN5
• Molecular Mass: 240.06004
• Monoisotopic Mass: 238.98065722
• SMILES: [nH]1c(nnc1N)c1cc(Br)cnc1
• Canonical SMILES: Brc1cncc(c1)c1nnc([nH]1)N
• InChI: InChI=1S/C7H6BrN5/c8-5-1-4(2-10-3-5)6-11-7(9)13-12-6/h1-3H,(H3,9,11,12,13)
• InChIKey: KQAHCNRZCOYKNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10693804
• PubChem SID: 164322758
• PubChem CID: 43125110

CALCULATED PROPERTIES

• Acid pKa: 10.155635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3238186
• LogD (pH = 7.4): 0.32480562
• Log P: 0.32549864
• Molar Refractivity: 63.9702 cm^3
• Polarizability: 19.673298 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.961

Product Information

• Purity: 95%