2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase ID: 14634
• Molecular Formular: C13H13N7O2
• Molecular Mass: 299.28802
• Monoisotopic Mass: 299.11307269
• SMILES: c1(c2ccc(cc2)N)nn(nn1)CC(=O)Nc1cc(on1)C
• Canonical SMILES: O=C(Nc1noc(c1)C)Cn1nnc(n1)c1ccc(cc1)N
• InChI: InChI=1S/C13H13N7O2/c1-8-6-11(18-22-8)15-12(21)7-20-17-13(16-19-20)9-2-4-10(14)5-3-9/h2-6H,7,14H2,1H3,(H,15,18,21)
• InChIKey: KWRKZOVHYGIXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC Traditional name: 2-[5-(4-aminophenyl)-1,2,3,4-tetrazol-2-yl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• Synonyms: 2-[5-(4-Amino-phenyl)-tetrazol-2-yl]-N-(5-methyl-isoxazol-3-yl)-acetamide

Database IDs

• CAS Number: 436092-90-9
• MDL Number: MFCD03434458
• PubChem SID: 160977941
• PubChem CID: 858292

CALCULATED PROPERTIES

• Acid pKa: 10.965956
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6674831
• LogD (pH = 7.4): 1.6678139
• Log P: 1.6679335
• Molar Refractivity: 104.6037 cm^3
• Polarizability: 29.09576 Å^3
• Polar Surface Area: 124.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false