1-tert-butyl-3-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 246342
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: c1(=O)n(nc([nH]1)C)C(C)(C)C
• Canonical SMILES: Cc1nn(c(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C7H13N3O/c1-5-8-6(11)10(9-5)7(2,3)4/h1-4H3,(H,8,9,11)
• InChIKey: LWMLMQNDIRTCOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302252
• PubChem CID: 71757962

CALCULATED PROPERTIES

• Acid pKa: 10.846728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71777546
• LogD (pH = 7.4): 0.7176337
• Log P: 0.7177773
• Molar Refractivity: 41.8679 cm^3
• Polarizability: 15.992489 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.376

Product Information

• Purity: 95%