2-[5-(4-aminophenyl)-2H-1,2,3,4-tetrazol-2-yl]-N-tert-butylacetamide

• ChemBase ID: 14638
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: C(NC(=O)Cn1nc(nn1)c1ccc(cc1)N)(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)Cn1nnc(n1)c1ccc(cc1)N
• InChI: InChI=1S/C13H18N6O/c1-13(2,3)15-11(20)8-19-17-12(16-18-19)9-4-6-10(14)7-5-9/h4-7H,8,14H2,1-3H3,(H,15,20)
• InChIKey: LKXQNPJYUKURCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436092-97-6
• MDL Number: MFCD04035214
• PubChem SID: 160977945
• PubChem CID: 1132852

CALCULATED PROPERTIES

• Acid pKa: 15.006569
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2901142
• LogD (pH = 7.4): 1.2905573
• Log P: 1.2905629
• Molar Refractivity: 99.9457 cm^3
• Polarizability: 29.060436 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false