4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol

C16H16ClN3O — CID 3014188

IUPAC4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol
SMILESCC(C)(C)c1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C16H16ClN3O/c1-16(2,3)10-4-7-15(21)14(8-10)20-18-12-6-5-11(17)9-13(12)19-20/h4-9,21H,1-3H3
InChIKeyIEMHIOUNBGZEAG-UHFFFAOYSA-N
MW301.78 g/mol
LogP4.08
Rot. Bonds1

About 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol

4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol (PubChem CID 3014188) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol.

Molecular Properties

Compound Name4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol
PubChem CID3014188
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol
SMILESCC(C)(C)c1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C16H16ClN3O/c1-16(2,3)10-4-7-15(21)14(8-10)20-18-12-6-5-11(17)9-13(12)19-20/h4-9,21H,1-3H3
InChIKeyIEMHIOUNBGZEAG-UHFFFAOYSA-N
XLogP4.08
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol?
The IUPAC name of 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol (CID 3014188) is 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol.
What is the SMILES notation for 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol?
The canonical SMILES for 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol is CC(C)(C)c1ccc(O)c(-n2nc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol?
The InChIKey is IEMHIOUNBGZEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-16(2,3)10-4-7-15(21)14(8-10)20-18-12-6-5-11(17)9-13(12)19-20/h4-9,21H,1-3H3.
What are the key properties of 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol?
4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol has a molecular weight of 301.78 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(5-chlorobenzotriazol-2-yl)phenol is sourced from PubChem (CID 3014188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).