2-amino-4-[2-(propan-2-yl)-2H-1,2,3,4-tetrazol-5-yl]phenol

• ChemBase ID: 123935
• Molecular Formular: C10H13N5O
• Molecular Mass: 219.24312
• Monoisotopic Mass: 219.11201006
• SMILES: n1n(nnc1c1cc(c(cc1)O)N)C(C)C
• Canonical SMILES: Oc1ccc(cc1N)c1nnn(n1)C(C)C
• InChI: InChI=1S/C10H13N5O/c1-6(2)15-13-10(12-14-15)7-3-4-9(16)8(11)5-7/h3-6,16H,11H2,1-2H3
• InChIKey: VYSRDYUZSCDBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218288
• PubChem CID: 43831311

CALCULATED PROPERTIES

• Acid pKa: 9.250016
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8852068
• LogD (pH = 7.4): 1.8821182
• Log P: 1.8883182
• Molar Refractivity: 84.4849 cm^3
• Polarizability: 22.857033 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true