4-[4-(morpholine-4-carbonyl)-5-phenyl-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine

• ChemBase ID: 76628
• Molecular Formular: C15H15N7O3
• Molecular Mass: 341.3247
• Monoisotopic Mass: 341.12363738
• SMILES: n1nc(c(n1c1nonc1N)c1ccccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1c1ccccc1)c1nonc1N)N1CCOCC1
• InChI: InChI=1S/C15H15N7O3/c16-13-14(19-25-18-13)22-12(10-4-2-1-3-5-10)11(17-20-22)15(23)21-6-8-24-9-7-21/h1-5H,6-9H2,(H2,16,18)
• InChIKey: ORFKNJQZFDDMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(morpholine-4-carbonyl)-5-phenyl-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-[4-(morpholine-4-carbonyl)-5-phenyl-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine
• Synonyms: 4-[4-(Morpholin-4-ylcarbonyl)-5-phenyl-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine; 3-Amino-4-[4-(morpholin-4-ylcarbonyl)-5-phenyl-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD01306059
• PubChem SID: 162041532
• PubChem CID: 694389

CALCULATED PROPERTIES

• Acid pKa: 12.599408
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.65959156
• LogD (pH = 7.4): 0.65958905
• Log P: 0.6595917
• Molar Refractivity: 91.0627 cm^3
• Polarizability: 33.321133 Å^3
• Polar Surface Area: 125.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant