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

• ChemBase ID: 258761
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: [nH]1c(nnc1N)c1ncccc1
• Canonical SMILES: Nc1nnc([nH]1)c1ccccn1
• InChI: InChI=1S/C7H7N5/c8-7-10-6(11-12-7)5-3-1-2-4-9-5/h1-4H,(H3,8,10,11,12)
• InChIKey: VPTQEOQBSABCKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83417-24-7; 83417-23-6
• MDL Number: MFCD00160310
• PubChem SID: 164314671
• PubChem CID: 12011792

CALCULATED PROPERTIES

• Acid pKa: 9.440853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05802016
• LogD (pH = 7.4): -0.06086829
• Log P: -0.05740367
• Molar Refractivity: 55.9754 cm^3
• Polarizability: 16.77984 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.104

Product Information

• Purity: 95%; 98%