4-[5-phenyl-4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine

• ChemBase ID: 76625
• Molecular Formular: C16H17N7O2
• Molecular Mass: 339.35188
• Monoisotopic Mass: 339.14437282
• SMILES: n1nc(c(c2ccccc2)n1c1nonc1N)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1c1ccccc1)c1nonc1N)N1CCCCC1
• InChI: InChI=1S/C16H17N7O2/c17-14-15(20-25-19-14)23-13(11-7-3-1-4-8-11)12(18-21-23)16(24)22-9-5-2-6-10-22/h1,3-4,7-8H,2,5-6,9-10H2,(H2,17,19)
• InChIKey: MTDIDDQOSSALOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-phenyl-4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-[5-phenyl-4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine
• Synonyms: 4-[5-Phenyl-4-(piperidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazol-3-amine; 3-Amino-4-[5-phenyl-4-(piperidin-1-ylcarbonyl)-1H-1,2,3-triazol-1-yl]-1,2,5-oxadiazole

Database IDs

• MDL Number: MFCD01306057
• PubChem SID: 162041529
• PubChem CID: 685003

CALCULATED PROPERTIES

• Acid pKa: 12.59941
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7284582
• LogD (pH = 7.4): 1.7284557
• Log P: 1.7284583
• Molar Refractivity: 94.1302 cm^3
• Polarizability: 34.423885 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant