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

• ChemBase ID: 284376
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: c1(nc(n[nH]1)CC)C1OCCNC1
• Canonical SMILES: CCc1nc([nH]n1)C1CNCCO1
• InChI: InChI=1S/C8H14N4O/c1-2-7-10-8(12-11-7)6-5-9-3-4-13-6/h6,9H,2-5H2,1H3,(H,10,11,12)
• InChIKey: RUOBZLJWEMZMRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16095943
• PubChem SID: 180669907
• PubChem CID: 61736625

CALCULATED PROPERTIES

• Acid pKa: 10.998686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8201386
• LogD (pH = 7.4): -0.11731106
• Log P: 0.37107033
• Molar Refractivity: 49.5656 cm^3
• Polarizability: 18.737686 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.475

Product Information

• Purity: 95%