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

• ChemBase ID: 123690
• Molecular Formular: C9H10N6O
• Molecular Mass: 218.2153
• Monoisotopic Mass: 218.09160897
• SMILES: n1n(nnc1c1cc(N)ccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nnc(n1)c1cccc(c1)N
• InChI: InChI=1S/C9H10N6O/c10-7-3-1-2-6(4-7)9-12-14-15(13-9)5-8(11)16/h1-4H,5,10H2,(H2,11,16)
• InChIKey: XWHNFFDZEVQYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218043
• PubChem CID: 28643060

CALCULATED PROPERTIES

• Acid pKa: 15.655003
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.13788635
• LogD (pH = 7.4): 0.13973321
• Log P: 0.13975681
• Molar Refractivity: 81.2434 cm^3
• Polarizability: 21.7252 Å^3
• Polar Surface Area: 112.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true