5-(morpholin-4-yl)-1H-1,2,4-triazol-3-amine

• ChemBase ID: 309488
• Molecular Formular: C6H11N5O
• Molecular Mass: 169.18444
• Monoisotopic Mass: 169.09636
• SMILES: n1c([nH]nc1N)N1CCOCC1
• Canonical SMILES: Nc1nc([nH]n1)N1CCOCC1
• InChI: InChI=1S/C6H11N5O/c7-5-8-6(10-9-5)11-1-3-12-4-2-11/h1-4H2,(H3,7,8,9,10)
• InChIKey: BPOWERXZKXCBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholin-4-yl)-1H-1,2,4-triazol-3-amine
• IUPAC Traditional name: 5-(morpholin-4-yl)-1H-1,2,4-triazol-3-amine
• Synonyms: 5-(4-morpholinyl)-1H-1,2,4-triazol-3-amine

Database IDs

• CAS Number: 51420-46-3
• MDL Number: MFCD17078893

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.013054842
• LogD (pH = 7.4): 0.014541361
• Log P: 0.014563646
• Molar Refractivity: 46.5423 cm^3
• Polarizability: 15.948544 Å^3
• Polar Surface Area: 80.06 Å^2