2-[3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]morpholine

• ChemBase ID: 284377
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: n1c([nH]nc1C(C)C)C1OCCNC1
• Canonical SMILES: CC(c1nc([nH]n1)C1OCCNC1)C
• InChI: InChI=1S/C9H16N4O/c1-6(2)8-11-9(13-12-8)7-5-10-3-4-14-7/h6-7,10H,3-5H2,1-2H3,(H,11,12,13)
• InChIKey: LHFXYMDEEGINSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]morpholine
• IUPAC Traditional name: 2-(5-isopropyl-2H-1,2,4-triazol-3-yl)morpholine
• Synonyms: 2-[3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]morpholine

Database IDs

• MDL Number: MFCD16095945
• PubChem SID: 180669908
• PubChem CID: 61736822

CALCULATED PROPERTIES

• Acid pKa: 8.776164
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2824901
• LogD (pH = 7.4): 0.40154546
• Log P: 0.655166
• Molar Refractivity: 54.1401 cm^3
• Polarizability: 20.570667 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.076

Product Information

• Purity: 95%