3-tert-butyl-1H-1,2,4-triazole

• ChemBase ID: 58284
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1(nc[nH]n1)C(C)(C)C
• Canonical SMILES: CC(c1n[nH]cn1)(C)C
• InChI: InChI=1S/C6H11N3/c1-6(2,3)5-7-4-8-9-5/h4H,1-3H3,(H,7,8,9)
• InChIKey: OKQVUMMFRMUJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1H-1,2,4-triazole; 3-tert-butyl-4H-1,2,4-triazole
• IUPAC Traditional name: 3-tert-butyl-1H-1,2,4-triazole; 3-tert-butyl-4H-1,2,4-triazole
• Synonyms: 3-tert-Butyl-1H-1,2,4-triazole; 3-tert-butyl-4H-1,2,4-triazole

Database IDs

• CAS Number: 96440-78-7
• MDL Number: MFCD11847493
• PubChem SID: 162063047
• PubChem CID: 15745252

CALCULATED PROPERTIES

• Acid pKa: 11.938689
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8159701
• LogD (pH = 7.4): 0.8167222
• Log P: 0.8169253
• Molar Refractivity: 37.3721 cm^3
• Polarizability: 13.552026 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false