1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 76596
• Molecular Formular: C11H16N8O2
• Molecular Mass: 292.29714
• Monoisotopic Mass: 292.13962179
• SMILES: n1c(n2nnc(c2CN2CCCCC2)C(=O)N)c(no1)N
• Canonical SMILES: NC(=O)c1nnn(c1CN1CCCCC1)c1nonc1N
• InChI: InChI=1S/C11H16N8O2/c12-9-11(16-21-15-9)19-7(8(10(13)20)14-17-19)6-18-4-2-1-3-5-18/h1-6H2,(H2,12,15)(H2,13,20)
• InChIKey: FTFPHDBMZUGGQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(4-Amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

Database IDs

• MDL Number: MFCD01460353
• PubChem SID: 162041500
• PubChem CID: 709124

CALCULATED PROPERTIES

• Acid pKa: 11.023356
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.7628366
• LogD (pH = 7.4): -0.5261463
• Log P: -0.4247225
• Molar Refractivity: 77.7433 cm^3
• Polarizability: 26.99984 Å^3
• Polar Surface Area: 141.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant