2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol

C18H21N3O — CID 5173753

IUPAC2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol
SMILESCc1cc(Cn2nnc3ccccc32)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H21N3O/c1-12-9-13(17(22)14(10-12)18(2,3)4)11-21-16-8-6-5-7-15(16)19-20-21/h5-10,22H,11H2,1-4H3
InChIKeySZGFHWBQVQWRSA-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.79
Rot. Bonds2

About 2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol

2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol (PubChem CID 5173753) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol
PubChem CID5173753
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol
SMILESCc1cc(Cn2nnc3ccccc32)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H21N3O/c1-12-9-13(17(22)14(10-12)18(2,3)4)11-21-16-8-6-5-7-15(16)19-20-21/h5-10,22H,11H2,1-4H3
InChIKeySZGFHWBQVQWRSA-UHFFFAOYSA-N
XLogP3.79
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.79
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-butyl-4-methylphenol?
The IUPAC name of 2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol (CID 5173753) is 2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol is Cc1cc(Cn2nnc3ccccc32)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol?
The InChIKey is SZGFHWBQVQWRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-12-9-13(17(22)14(10-12)18(2,3)4)11-21-16-8-6-5-7-15(16)19-20-21/h5-10,22H,11H2,1-4H3.
What are the key properties of 2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol?
2-(benzotriazol-1-ylmethyl)-6-tert-butyl-4-methylphenol has a molecular weight of 295.39 g/mol, XLogP of 3.79, 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-butyl-4-methylphenol is sourced from PubChem (CID 5173753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).