6-(2H-1,2,3-triazol-2-yl)pyridin-3-amine

• ChemBase ID: 254426
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1(nccn1)c1ncc(N)cc1
• Canonical SMILES: Nc1ccc(nc1)n1nccn1
• InChI: InChI=1S/C7H7N5/c8-6-1-2-7(9-5-6)12-10-3-4-11-12/h1-5H,8H2
• InChIKey: POAADVIZZNCRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09802174
• PubChem SID: 164310336
• PubChem CID: 18071426

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1935022
• LogD (pH = 7.4): -0.19350003
• Log P: -0.1935
• Molar Refractivity: 56.5246 cm^3
• Polarizability: 16.104017 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 0.783

Product Information

• Purity: 95%