tert-butyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

• ChemBase ID: 238423
• Molecular Formular: C14H24N4O3
• Molecular Mass: 296.36536
• Monoisotopic Mass: 296.18484065
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)OC(C)(C)C)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H24N4O3/c1-5-18-11(15-16-12(18)19)10-6-8-17(9-7-10)13(20)21-14(2,3)4/h10H,5-9H2,1-4H3,(H,16,19)
• InChIKey: LLWYPYFHROQBDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD22375389
• PubChem SID: 164294333
• PubChem CID: 71756170

CALCULATED PROPERTIES

• Acid pKa: 10.509678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4073926
• LogD (pH = 7.4): 1.4070847
• Log P: 1.4073966
• Molar Refractivity: 78.2376 cm^3
• Polarizability: 30.09878 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%