1-(1-ethoxyprop-2-en-1-yl)-1H-1,2,3-benzotriazole

• ChemBase ID: 64694
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: C=CC(OCC)n1nnc2c1cccc2
• Canonical SMILES: CCOC(n1nnc2c1cccc2)C=C
• InChI: InChI=1S/C11H13N3O/c1-3-11(15-4-2)14-10-8-6-5-7-9(10)12-13-14/h3,5-8,11H,1,4H2,2H3
• InChIKey: TYCUMVDXXCVZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethoxyprop-2-en-1-yl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(1-ethoxyprop-2-en-1-yl)-1,2,3-benzotriazole
• Synonyms: 1-(1-Ethoxyallyl)-1H-benzotriazole

Database IDs

• CAS Number: 161607-20-1
• MDL Number: MFCD00799534
• PubChem SID: 162030433
• PubChem CID: 4562417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7919157
• LogD (pH = 7.4): 2.7919185
• Log P: 2.7919185
• Molar Refractivity: 68.9665 cm^3
• Polarizability: 23.437414 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%