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

• ChemBase ID: 123507
• Molecular Formular: C9H9ClN4O
• Molecular Mass: 224.64696
• Monoisotopic Mass: 224.04648861
• SMILES: n1c(nnn1CCO)c1ccc(cc1)Cl
• Canonical SMILES: OCCn1nnc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H9ClN4O/c10-8-3-1-7(2-4-8)9-11-13-14(12-9)5-6-15/h1-4,15H,5-6H2
• InChIKey: IHOMCLNYBYFARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217860
• PubChem CID: 15187914

CALCULATED PROPERTIES

• Acid pKa: 15.308346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0604463
• LogD (pH = 7.4): 2.0604463
• Log P: 2.0604463
• Molar Refractivity: 79.7333 cm^3
• Polarizability: 21.797653 Å^3
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true