2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholine

• ChemBase ID: 284379
• Molecular Formular: C10H18N4O
• Molecular Mass: 210.27612
• Monoisotopic Mass: 210.14806122
• SMILES: n1c([nH]nc1C(C)(C)C)C1OCCNC1
• Canonical SMILES: CC(c1nc([nH]n1)C1OCCNC1)(C)C
• InChI: InChI=1S/C10H18N4O/c1-10(2,3)9-12-8(13-14-9)7-6-11-4-5-15-7/h7,11H,4-6H2,1-3H3,(H,12,13,14)
• InChIKey: IRRRCRKDFMWWNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholine
• IUPAC Traditional name: 2-(5-tert-butyl-2H-1,2,4-triazol-3-yl)morpholine
• Synonyms: 2-(3-tert-butyl-1H-1,2,4-triazol-5-yl)morpholine

Database IDs

• MDL Number: MFCD22196678
• PubChem SID: 180669910
• PubChem CID: 72124933

CALCULATED PROPERTIES

• Acid pKa: 8.720432
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.691881
• LogD (pH = 7.4): 0.98921067
• Log P: 1.2356458
• Molar Refractivity: 58.6411 cm^3
• Polarizability: 22.405586 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.323

Product Information

• Purity: 95%