3-[5-(aminomethyl)-4H-1,2,4-triazol-3-yl]benzonitrile

• ChemBase ID: 803197
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: c1(cc(ccc1)c1nnc([nH]1)CN)C#N
• Canonical SMILES: NCc1nnc([nH]1)c1cccc(c1)C#N
• InChI: InChI=1S/C10H9N5/c11-5-7-2-1-3-8(4-7)10-13-9(6-12)14-15-10/h1-4H,6,12H2,(H,13,14,15)
• InChIKey: SYWJQFGNVURVRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(aminomethyl)-4H-1,2,4-triazol-3-yl]benzonitrile
• IUPAC Traditional name: 3-[5-(aminomethyl)-4H-1,2,4-triazol-3-yl]benzonitrile
• Synonyms: 3-[5-(AMINOMETHYL)-4H-1,2,4-TRIAZOL-3-YL]BENZONITRILE

CALCULATED PROPERTIES

• Acid pKa: 9.384443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3860855
• LogD (pH = 7.4): -0.7459066
• Log P: -0.3688757
• Molar Refractivity: 67.8526 cm^3
• Polarizability: 21.727526 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%