2-amino-4-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenol

• ChemBase ID: 123936
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: c1(nn(nn1)CC)c1cc(c(cc1)O)N
• Canonical SMILES: CCn1nnc(n1)c1ccc(c(c1)N)O
• InChI: InChI=1S/C9H11N5O/c1-2-14-12-9(11-13-14)6-3-4-8(15)7(10)5-6/h3-5,15H,2,10H2,1H3
• InChIKey: DBVUXTTZDQFKLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenol
• IUPAC Traditional name: 2-amino-4-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenol
• Synonyms: 2-amino-4-(2-ethyl-2H-tetrazol-5-yl)phenol

Database IDs

• PubChem SID: 162218289
• PubChem CID: 42647305

CALCULATED PROPERTIES

• Acid pKa: 9.25051
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4749016
• LogD (pH = 7.4): 1.471639
• Log P: 1.4778236
• Molar Refractivity: 80.0661 cm^3
• Polarizability: 21.02151 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true