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

• ChemBase ID: 246155
• Molecular Formular: C7H7N5
• Molecular Mass: 161.16398
• Monoisotopic Mass: 161.07014525
• SMILES: n1(nc(nc1)N)c1ncccc1
• Canonical SMILES: Nc1ncn(n1)c1ccccn1
• InChI: InChI=1S/C7H7N5/c8-7-10-5-12(11-7)6-3-1-2-4-9-6/h1-5H,(H2,8,11)
• InChIKey: WEKRISLAKIQYBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD14594798
• PubChem SID: 164302065
• PubChem CID: 61176792

CALCULATED PROPERTIES

• Acid pKa: 15.1477785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5990319
• LogD (pH = 7.4): 0.59918785
• Log P: 0.5991899
• Molar Refractivity: 46.3968 cm^3
• Polarizability: 16.109926 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.523

Product Information

• Purity: 95%