4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol

C23H28BrN3O — CID 146170306

IUPAC4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(c2ccccc2Br)n2cncn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28BrN3O/c1-22(2,3)17-11-15(12-18(21(17)28)23(4,5)6)20(27-14-25-13-26-27)16-9-7-8-10-19(16)24/h7-14,20,28H,1-6H3
InChIKeyXJFDGDPYVQZIDO-UHFFFAOYSA-N
MW442.40 g/mol
LogP5.98
Rot. Bonds3

About 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol

4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol (PubChem CID 146170306) has the molecular formula C23H28BrN3O and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol
PubChem CID146170306
Molecular FormulaC23H28BrN3O
Molecular Weight442.40 g/mol
Exact Mass441.14
IUPAC Name4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(C(c2ccccc2Br)n2cncn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28BrN3O/c1-22(2,3)17-11-15(12-18(21(17)28)23(4,5)6)20(27-14-25-13-26-27)16-9-7-8-10-19(16)24/h7-14,20,28H,1-6H3
InChIKeyXJFDGDPYVQZIDO-UHFFFAOYSA-N
XLogP5.98
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.40
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol (CID 146170306) is 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(C(c2ccccc2Br)n2cncn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol?
The InChIKey is XJFDGDPYVQZIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O/c1-22(2,3)17-11-15(12-18(21(17)28)23(4,5)6)20(27-14-25-13-26-27)16-9-7-8-10-19(16)24/h7-14,20,28H,1-6H3.
What are the key properties of 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol?
4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol has a molecular weight of 442.40 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)-(1,2,4-triazol-1-yl)methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 146170306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).