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

• ChemBase ID: 124590
• Molecular Formular: C9H11N5O
• Molecular Mass: 205.21654
• Monoisotopic Mass: 205.09636
• SMILES: n1c(nnn1CCO)c1ccc(N)cc1
• Canonical SMILES: OCCn1nnc(n1)c1ccc(cc1)N
• InChI: InChI=1S/C9H11N5O/c10-8-3-1-7(2-4-8)9-11-13-14(12-9)5-6-15/h1-4,15H,5-6,10H2
• InChIKey: UBCFAYANMHNCIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218943
• PubChem CID: 50849282

CALCULATED PROPERTIES

• Acid pKa: 15.308626
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7150391
• LogD (pH = 7.4): 0.71553874
• Log P: 0.7155451
• Molar Refractivity: 79.6289 cm^3
• Polarizability: 21.03304 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true