3-methoxy-4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)oxy]benzaldehyde

• ChemBase ID: 121488
• Molecular Formular: C15H12N4O3
• Molecular Mass: 296.28078
• Monoisotopic Mass: 296.09094026
• SMILES: c1(n(nnn1)c1ccccc1)Oc1c(cc(C=O)cc1)OC
• Canonical SMILES: COc1cc(C=O)ccc1Oc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H12N4O3/c1-21-14-9-11(10-20)7-8-13(14)22-15-16-17-18-19(15)12-5-3-2-4-6-12/h2-10H,1H3
• InChIKey: OEPJPTAWNNFNIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)oxy]benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-[(1-phenyl-1,2,3,4-tetrazol-5-yl)oxy]benzaldehyde
• Synonyms: 3-methoxy-4-((1-phenyl-1H-tetrazol-5-yl)oxy)benzaldehyde

Database IDs

• PubChem SID: 162215841
• PubChem CID: 398233

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.7500384
• LogD (pH = 7.4): 2.7500384
• Log P: 2.7500384
• Molar Refractivity: 81.7542 cm^3
• Polarizability: 30.417267 Å^3
• Polar Surface Area: 79.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true