2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-3-one

• ChemBase ID: 236968
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n12c(=O)[nH]nc1COCC2
• Canonical SMILES: O=c1[nH]nc2n1CCOC2
• InChI: InChI=1S/C5H7N3O2/c9-5-7-6-4-3-10-2-1-8(4)5/h1-3H2,(H,7,9)
• InChIKey: JTBPOWLXXJXBSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-3-one
• IUPAC Traditional name: 2H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-3-one
• Synonyms: 2H,3H,5H,6H,8H-[1,2,4]triazolo[3,4-c]morpholin-3-one

Database IDs

• MDL Number: MFCD22196645
• PubChem SID: 164292878
• PubChem CID: 15105330

CALCULATED PROPERTIES

• Acid pKa: 9.243417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68190134
• LogD (pH = 7.4): -0.6875449
• Log P: -0.68182886
• Molar Refractivity: 32.5467 cm^3
• Polarizability: 12.396796 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.914

Product Information

• Purity: 95%