4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol

C21H16BrN3O — CID 4674430

IUPAC4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol
SMILESOc1ccc(Br)cc1C1N=C(c2ccccc2)NC(c2ccccc2)=N1
InChIInChI=1S/C21H16BrN3O/c22-16-11-12-18(26)17(13-16)21-24-19(14-7-3-1-4-8-14)23-20(25-21)15-9-5-2-6-10-15/h1-13,21,26H,(H,23,24,25)
InChIKeyMZZWSGIAXKKRMW-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.65
Rot. Bonds3

About 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol

4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol (PubChem CID 4674430) has the molecular formula C21H16BrN3O and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol.

Molecular Properties

Compound Name4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol
PubChem CID4674430
Molecular FormulaC21H16BrN3O
Molecular Weight406.28 g/mol
Exact Mass405.05
IUPAC Name4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol
SMILESOc1ccc(Br)cc1C1N=C(c2ccccc2)NC(c2ccccc2)=N1
InChIInChI=1S/C21H16BrN3O/c22-16-11-12-18(26)17(13-16)21-24-19(14-7-3-1-4-8-14)23-20(25-21)15-9-5-2-6-10-15/h1-13,21,26H,(H,23,24,25)
InChIKeyMZZWSGIAXKKRMW-UHFFFAOYSA-N
XLogP4.65
TPSA56.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.65
H-Bond Donors ≤ 52
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 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol?
The IUPAC name of 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol (CID 4674430) is 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol.
What is the SMILES notation for 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol?
The canonical SMILES for 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol is Oc1ccc(Br)cc1C1N=C(c2ccccc2)NC(c2ccccc2)=N1.
What is the InChIKey of 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol?
The InChIKey is MZZWSGIAXKKRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O/c22-16-11-12-18(26)17(13-16)21-24-19(14-7-3-1-4-8-14)23-20(25-21)15-9-5-2-6-10-15/h1-13,21,26H,(H,23,24,25).
What are the key properties of 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol?
4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol has a molecular weight of 406.28 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenol is sourced from PubChem (CID 4674430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).