2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol

C17H19N3O — CID 3828526

IUPAC2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol
SMILESCC(C)(C)c1cccc(Cn2nnc3ccccc32)c1O
InChIInChI=1S/C17H19N3O/c1-17(2,3)13-8-6-7-12(16(13)21)11-20-15-10-5-4-9-14(15)18-19-20/h4-10,21H,11H2,1-3H3
InChIKeyMTZBPOJHGDPBDI-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.48
Rot. Bonds2

About 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol

2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol (PubChem CID 3828526) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol
PubChem CID3828526
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol
SMILESCC(C)(C)c1cccc(Cn2nnc3ccccc32)c1O
InChIInChI=1S/C17H19N3O/c1-17(2,3)13-8-6-7-12(16(13)21)11-20-15-10-5-4-9-14(15)18-19-20/h4-10,21H,11H2,1-3H3
InChIKeyMTZBPOJHGDPBDI-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol (CID 3828526) is 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol is CC(C)(C)c1cccc(Cn2nnc3ccccc32)c1O.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol?
The InChIKey is MTZBPOJHGDPBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-17(2,3)13-8-6-7-12(16(13)21)11-20-15-10-5-4-9-14(15)18-19-20/h4-10,21H,11H2,1-3H3.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol?
2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol has a molecular weight of 281.36 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-ylmethyl)-6-tert-butylphenol is sourced from PubChem (CID 3828526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).