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

• ChemBase ID: 803201
• Molecular Formular: C10H9N5
• Molecular Mass: 199.21196
• Monoisotopic Mass: 199.08579531
• SMILES: c1(ccc(cc1)c1nnc([nH]1)CN)C#N
• Canonical SMILES: NCc1nnc([nH]1)c1ccc(cc1)C#N
• InChI: InChI=1S/C10H9N5/c11-5-7-1-3-8(4-2-7)10-13-9(6-12)14-15-10/h1-4H,6,12H2,(H,13,14,15)
• InChIKey: IPESBNDZXVSPSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 9.392495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3865304
• LogD (pH = 7.4): -0.7448665
• Log P: -0.3630923
• Molar Refractivity: 67.8526 cm^3
• Polarizability: 21.727247 Å^3
• Polar Surface Area: 91.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%