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

• ChemBase ID: 76631
• Molecular Formular: C10H13N7O3
• Molecular Mass: 279.25532
• Monoisotopic Mass: 279.10798731
• SMILES: n1nc(c(n1c1nonc1N)C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1C)c1nonc1N)N1CCOCC1
• InChI: InChI=1S/C10H13N7O3/c1-6-7(10(18)16-2-4-19-5-3-16)12-15-17(6)9-8(11)13-20-14-9/h2-5H2,1H3,(H2,11,13)
• InChIKey: UDRPNNCRWYTGQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01305412
• PubChem SID: 162041535
• PubChem CID: 685099

CALCULATED PROPERTIES

• Acid pKa: 12.606405
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.70807374
• LogD (pH = 7.4): -0.70807606
• Log P: -0.7080735
• Molar Refractivity: 71.1987 cm^3
• Polarizability: 24.359903 Å^3
• Polar Surface Area: 125.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant