1-tert-butyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 246344
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1(c(=O)[nH]cn1)C(C)(C)C
• Canonical SMILES: CC(n1nc[nH]c1=O)(C)C
• InChI: InChI=1S/C6H11N3O/c1-6(2,3)9-5(10)7-4-8-9/h4H,1-3H3,(H,7,8,10)
• InChIKey: WWGWIEDOVSRZPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-tert-butyl-4H-1,2,4-triazol-3-one
• Synonyms: 1-tert-butyl-4,5-dihydro-1H-1,2,4-triazol-5-one

Database IDs

• PubChem SID: 164302254
• PubChem CID: 71757963

CALCULATED PROPERTIES

• Acid pKa: 10.98914
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6690773
• LogD (pH = 7.4): 0.6689752
• Log P: 0.6690786
• Molar Refractivity: 37.3774 cm^3
• Polarizability: 14.162696 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 0.107

Product Information

• Purity: 95%