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

• ChemBase ID: 266653
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1c(nn(c1)Cc1ncccc1)N
• Canonical SMILES: Nc1ncn(n1)Cc1ccccn1
• InChI: InChI=1S/C8H9N5/c9-8-11-6-13(12-8)5-7-3-1-2-4-10-7/h1-4,6H,5H2,(H2,9,12)
• InChIKey: FKLFQTLLGKCEKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12804851
• PubChem SID: 164322563
• PubChem CID: 47002772

CALCULATED PROPERTIES

• Acid pKa: 15.360713
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.100823425
• LogD (pH = 7.4): 0.15202254
• Log P: 0.15271889
• Molar Refractivity: 60.7154 cm^3
• Polarizability: 17.858383 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): -0.575

Product Information

• Purity: 95%