N-[(pyridin-3-yl)methyl]-4H-1,2,4-triazol-3-amine

• ChemBase ID: 799112
• Molecular Formular: C8H9N5
• Molecular Mass: 175.19056
• Monoisotopic Mass: 175.08579531
• SMILES: n1nc([nH]c1)NCc1cnccc1
• Canonical SMILES: c1ccc(cn1)CNc1nnc[nH]1
• InChI: InChI=1S/C8H9N5/c1-2-7(4-9-3-1)5-10-8-11-6-12-13-8/h1-4,6H,5H2,(H2,10,11,12,13)
• InChIKey: WKJQXLYKOGTVRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(pyridin-3-yl)methyl]-4H-1,2,4-triazol-3-amine
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-4H-1,2,4-triazol-3-amine
• Synonyms: N-(pyridin-3-ylmethyl)-4H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 200431-98-7

CALCULATED PROPERTIES

• Acid pKa: 10.9431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5183954
• LogD (pH = 7.4): -0.44305593
• Log P: -0.44184706
• Molar Refractivity: 51.3518 cm^3
• Polarizability: 17.947775 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%