2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol

C₁₇H₁₇N₃O₂ — CID 151025123

About 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol

2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol (PubChem CID 151025123) has the molecular formula C₁₇H₁₇N₃O₂ and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol.

Molecular Properties

• Compound Name: 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol
• PubChem CID: 151025123
• Molecular Formula: C₁₇H₁₇N₃O₂
• Molecular Weight: 295.34 g/mol
• Exact Mass: 295.13
• IUPAC Name: 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol
• SMILES: CC(C)=COCc1ccc(-n2nc3ccccc3n2)c(O)c1
• InChI: InChI=1S/C17H17N3O2/c1-12(2)10-22-11-13-7-8-16(17(21)9-13)20-18-14-5-3-4-6-15(14)19-20/h3-10,21H,11H2,1-2H3
• InChIKey: LYWRFDUINWBEFR-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 60.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	295.34
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol?

The IUPAC name of 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol (CID 151025123) is 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol.

What is the SMILES notation for 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol?

The canonical SMILES for 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol is CC(C)=COCc1ccc(-n2nc3ccccc3n2)c(O)c1.

What is the InChIKey of 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol?

The InChIKey is LYWRFDUINWBEFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-12(2)10-22-11-13-7-8-16(17(21)9-13)20-18-14-5-3-4-6-15(14)19-20/h3-10,21H,11H2,1-2H3.

What are the key properties of 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol?

2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol has a molecular weight of 295.34 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzotriazol-2-yl)-5-(2-methylprop-1-enoxymethyl)phenol is sourced from PubChem (CID 151025123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151025123 — identifiers, structure, computed properties (public domain)

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