3-amino-1-(5-methyl-1,2,4-oxadiazol-3-yl)urea

• ChemBase ID: 248425
• Molecular Formular: C4H7N5O2
• Molecular Mass: 157.13068
• Monoisotopic Mass: 157.05997449
• SMILES: n1c(noc1C)NC(=O)NN
• Canonical SMILES: NNC(=O)Nc1noc(n1)C
• InChI: InChI=1S/C4H7N5O2/c1-2-6-3(9-11-2)7-4(10)8-5/h5H2,1H3,(H2,7,8,9,10)
• InChIKey: SXYBOFXHNNOCEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(5-methyl-1,2,4-oxadiazol-3-yl)urea
• IUPAC Traditional name: 3-amino-1-(5-methyl-1,2,4-oxadiazol-3-yl)urea
• Synonyms: 3-amino-1-(5-methyl-1,2,4-oxadiazol-3-yl)urea

Database IDs

• PubChem SID: 164304335
• PubChem CID: 57927251

CALCULATED PROPERTIES

• Acid pKa: 11.323096
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9402379
• LogD (pH = 7.4): -0.939251
• Log P: -0.93918854
• Molar Refractivity: 39.0846 cm^3
• Polarizability: 13.056027 Å^3
• Polar Surface Area: 106.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 288 - 290°C
• Hydrophobicity(logP): -2.264

Product Information

• Purity: 95%