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

• ChemBase ID: 284375
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: c1(nc(n[nH]1)C)C1OCCNC1
• Canonical SMILES: Cc1nc([nH]n1)C1CNCCO1
• InChI: InChI=1S/C7H12N4O/c1-5-9-7(11-10-5)6-4-8-2-3-12-6/h6,8H,2-4H2,1H3,(H,9,10,11)
• InChIKey: VBDUKNRDDGJJLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16095942
• PubChem SID: 180669906
• PubChem CID: 61736624

CALCULATED PROPERTIES

• Acid pKa: 11.06127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.469758
• LogD (pH = 7.4): -0.7667382
• Log P: -0.2778996
• Molar Refractivity: 44.9387 cm^3
• Polarizability: 16.907162 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): -1.004

Product Information

• Purity: 95%