4-(1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine

• ChemBase ID: 143694
• Molecular Formular: C4H3N5O2
• Molecular Mass: 153.09892
• Monoisotopic Mass: 153.02867436
• SMILES: c1nc(no1)c1c(non1)N
• Canonical SMILES: Nc1nonc1c1ncon1
• InChI: InChI=1S/C4H3N5O2/c5-3-2(7-11-8-3)4-6-1-10-9-4/h1H,(H2,5,8)
• InChIKey: XHCUQOVMSNRPKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-(1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine
• Synonyms: 4-(1,2,4-Oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine; 4-(1,2,4-oxadiazol-3-yl)-1,2,5-oxadiazol-3-amine

Database IDs

• CAS Number: 163011-56-1
• MDL Number: MFCD00465022
• PubChem SID: 162237911
• PubChem CID: 1244573

CALCULATED PROPERTIES

• Acid pKa: 13.466515
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.09833391
• LogD (pH = 7.4): 0.09833357
• Log P: 0.098333925
• Molar Refractivity: 47.0977 cm^3
• Polarizability: 12.257538 Å^3
• Polar Surface Area: 103.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C4H3N5O2

DETAILS

Sigma Aldrich - CBR00190

Other Notes
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