3-[3-(2,3-dichlorophenyl)triaz-2-en-1-yl]-5-methyl-1,2-oxazole

• ChemBase ID: 81217
• Molecular Formular: C10H8Cl2N4O
• Molecular Mass: 271.10272
• Monoisotopic Mass: 270.00751626
• SMILES: n1c(cc(o1)C)N/N=N/c1cccc(c1Cl)Cl
• Canonical SMILES: Cc1onc(c1)N/N=N/c1cccc(c1Cl)Cl
• InChI: InChI=1S/C10H8Cl2N4O/c1-6-5-9(15-17-6)14-16-13-8-4-2-3-7(11)10(8)12/h2-5H,1H3,(H,13,14,15)
• InChIKey: QRXXODPLPTYXBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,3-dichlorophenyl)triaz-2-en-1-yl]-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-[3-(2,3-dichlorophenyl)triaz-2-en-1-yl]-5-methyl-1,2-oxazole
• Synonyms: 3-[3-(2,3-dichlorophenyl)triaz-2-enyl]-5-methylisoxazole

Database IDs

• MDL Number: MFCD00120857
• PubChem SID: 162068336
• PubChem CID: 2777072

CALCULATED PROPERTIES

• Acid pKa: 13.507562
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2886486
• LogD (pH = 7.4): 4.288653
• Log P: 4.2886686
• Molar Refractivity: 71.8981 cm^3
• Polarizability: 24.40634 Å^3
• Polar Surface Area: 62.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true