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

• ChemBase ID: 30382
• Molecular Formular: C15H14N6O
• Molecular Mass: 294.31126
• Monoisotopic Mass: 294.1229091
• SMILES: n1n(nnc1c1ccc(N)cc1)CC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Cn1nnc(n1)c1ccc(cc1)N)Nc1ccccc1
• InChI: InChI=1S/C15H14N6O/c16-12-8-6-11(7-9-12)15-18-20-21(19-15)10-14(22)17-13-4-2-1-3-5-13/h1-9H,10,16H2,(H,17,22)
• InChIKey: MMWVVRPIAHWGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03282203
• PubChem SID: 160993689
• PubChem CID: 858274

CALCULATED PROPERTIES

• Acid pKa: 13.203499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4213777
• LogD (pH = 7.4): 2.42182
• Log P: 2.4218264
• Molar Refractivity: 107.6985 cm^3
• Polarizability: 31.269367 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