2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol

C20H26N4O — CID 58704461

IUPAC2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(N)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H26N4O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,21H2,1-6H3
InChIKeyFCQLCYLEEMWNMA-UHFFFAOYSA-N
MW338.46 g/mol
LogP4.30
Rot. Bonds1

About 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol

2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol (PubChem CID 58704461) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
PubChem CID58704461
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(-n2nc3ccc(N)cc3n2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H26N4O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,21H2,1-6H3
InChIKeyFCQLCYLEEMWNMA-UHFFFAOYSA-N
XLogP4.30
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol?
The IUPAC name of 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol (CID 58704461) is 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol.
What is the SMILES notation for 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol?
The canonical SMILES for 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol is CC(C)(C)c1cc(-n2nc3ccc(N)cc3n2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol?
The InChIKey is FCQLCYLEEMWNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-19(2,3)12-9-14(20(4,5)6)18(25)17(10-12)24-22-15-8-7-13(21)11-16(15)23-24/h7-11,25H,21H2,1-6H3.
What are the key properties of 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol?
2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol has a molecular weight of 338.46 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-aminobenzotriazol-2-yl)-4,6-ditert-butylphenol is sourced from PubChem (CID 58704461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).