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

• ChemBase ID: 76627
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: n1nc(c(c2ccccc2)n1c1nonc1N)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1c1ccccc1)c1nonc1N)N1CCCC1
• InChI: InChI=1S/C15H15N7O2/c16-13-14(19-24-18-13)22-12(10-6-2-1-3-7-10)11(17-20-22)15(23)21-8-4-5-9-21/h1-3,6-7H,4-5,8-9H2,(H2,16,18)
• InChIKey: WHGASVZQTJYVSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01306058
• PubChem SID: 162041531
• PubChem CID: 694384

CALCULATED PROPERTIES

• Acid pKa: 12.59941
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2838894
• LogD (pH = 7.4): 1.283887
• Log P: 1.2838895
• Molar Refractivity: 89.5292 cm^3
• Polarizability: 32.590744 Å^3
• Polar Surface Area: 115.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant