2-(benzotriazol-1-yl)-4,6-ditert-butylphenol

C20H25N3O — CID 14344570

IUPAC2-(benzotriazol-1-yl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nnc3ccccc32)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H25N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-16-10-8-7-9-15(16)21-22-23/h7-12,24H,1-6H3
InChIKeyMAUPWFUGNWVBSU-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.72
Rot. Bonds1

About 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol

2-(benzotriazol-1-yl)-4,6-ditert-butylphenol (PubChem CID 14344570) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-4,6-ditert-butylphenol
PubChem CID14344570
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name2-(benzotriazol-1-yl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nnc3ccccc32)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H25N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-16-10-8-7-9-15(16)21-22-23/h7-12,24H,1-6H3
InChIKeyMAUPWFUGNWVBSU-UHFFFAOYSA-N
XLogP4.72
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol?
The IUPAC name of 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol (CID 14344570) is 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol.
What is the SMILES notation for 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol?
The canonical SMILES for 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol is CC(C)(C)c1cc(-n2nnc3ccccc32)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol?
The InChIKey is MAUPWFUGNWVBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-19(2,3)13-11-14(20(4,5)6)18(24)17(12-13)23-16-10-8-7-9-15(16)21-22-23/h7-12,24H,1-6H3.
What are the key properties of 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol?
2-(benzotriazol-1-yl)-4,6-ditert-butylphenol has a molecular weight of 323.44 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-4,6-ditert-butylphenol is sourced from PubChem (CID 14344570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).