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

• ChemBase ID: 311983
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: c1(n(nnn1)c1ccccc1)Oc1c(N)cccc1
• Canonical SMILES: Nc1ccccc1Oc1nnnn1c1ccccc1
• InChI: InChI=1S/C13H11N5O/c14-11-8-4-5-9-12(11)19-13-15-16-17-18(13)10-6-2-1-3-7-10/h1-9H,14H2
• InChIKey: DREQLIQBUZTFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 610261-68-2
• MDL Number: MFCD03198269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3657224
• LogD (pH = 7.4): 2.3662744
• Log P: 2.3662813
• Molar Refractivity: 73.4074 cm^3
• Polarizability: 27.130827 Å^3
• Polar Surface Area: 78.85 Å^2