trimethyl-4H-1,2,4-triazole

• ChemBase ID: 816217
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1nc(n(c1C)C)C
• Canonical SMILES: Cc1nnc(n1C)C
• InChI: InChI=1S/C5H9N3/c1-4-6-7-5(2)8(4)3/h1-3H3
• InChIKey: LPZFPHRTKOOKLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl-4H-1,2,4-triazole
• IUPAC Traditional name: trimethyl-1,2,4-triazole
• Synonyms: 3,4,5-TRIMETHYL-4H-1,2,4-TRIAZOLE

Database IDs

• CAS Number: 16759-45-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.64015776
• LogD (pH = 7.4): -0.6359246
• Log P: -0.63587034
• Molar Refractivity: 33.0071 cm^3
• Polarizability: 11.562538 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%