5-(6-methylpyridin-2-yl)-4H-1,2,4-triazol-3-amine

• ChemBase ID: 256782
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: [nH]1c(nnc1N)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)c1nnc([nH]1)N
• InChI: InChI=1S/C8H9N5/c1-5-3-2-4-6(10-5)7-11-8(9)13-12-7/h2-4H,1H3,(H3,9,11,12,13)
• InChIKey: IPWZWBDTLMLQND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(6-methylpyridin-2-yl)-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(6-methylpyridin-2-yl)-4H-1,2,4-triazol-3-amine
• Synonyms: 5-(6-methylpyridin-2-yl)-4H-1,2,4-triazol-3-amine

Database IDs

• MDL Number: MFCD09811080
• PubChem SID: 164312692
• PubChem CID: 20121101

CALCULATED PROPERTIES

• Acid pKa: 9.443675
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.073286526
• LogD (pH = 7.4): 0.07052265
• Log P: 0.0739665
• Molar Refractivity: 60.5669 cm^3
• Polarizability: 18.542591 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 0.198

Product Information

• Purity: 95%