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

• ChemBase ID: 284378
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: c1(nc(n[nH]1)CCC)C1OCCNC1
• Canonical SMILES: CCCc1nc([nH]n1)C1CNCCO1
• InChI: InChI=1S/C9H16N4O/c1-2-3-8-11-9(13-12-8)7-6-10-4-5-14-7/h7,10H,2-6H2,1H3,(H,11,12,13)
• InChIKey: DXQSILJDFCMEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16095946
• PubChem SID: 180669909
• PubChem CID: 61736823

CALCULATED PROPERTIES

• Acid pKa: 8.818245
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3994826
• LogD (pH = 7.4): 0.2865371
• Log P: 0.5450598
• Molar Refractivity: 54.1666 cm^3
• Polarizability: 20.570871 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.054

Product Information

• Purity: 95%