2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine

C21H12Cl3N3O3 — CID 15971

IUPAC2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine
SMILESClc1ccc(Oc2nc(Oc3ccc(Cl)cc3)nc(Oc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H12Cl3N3O3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H
InChIKeyUWDQOCVLJKIKRR-UHFFFAOYSA-N
MW460.70 g/mol
LogP7.21
Rot. Bonds6

About 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine

2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine (PubChem CID 15971) has the molecular formula C21H12Cl3N3O3 and a molecular weight of 460.70 g/mol. Its IUPAC name is 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine.

Molecular Properties

Compound Name2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine
PubChem CID15971
Molecular FormulaC21H12Cl3N3O3
Molecular Weight460.70 g/mol
Exact Mass458.99
IUPAC Name2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine
SMILESClc1ccc(Oc2nc(Oc3ccc(Cl)cc3)nc(Oc3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C21H12Cl3N3O3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H
InChIKeyUWDQOCVLJKIKRR-UHFFFAOYSA-N
XLogP7.21
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.70
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine?
The IUPAC name of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine (CID 15971) is 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine.
What is the SMILES notation for 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine?
The canonical SMILES for 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine is Clc1ccc(Oc2nc(Oc3ccc(Cl)cc3)nc(Oc3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine?
The InChIKey is UWDQOCVLJKIKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3N3O3/c22-13-1-7-16(8-2-13)28-19-25-20(29-17-9-3-14(23)4-10-17)27-21(26-19)30-18-11-5-15(24)6-12-18/h1-12H.
What are the key properties of 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine?
2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine has a molecular weight of 460.70 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-chlorophenoxy)-1,3,5-triazine is sourced from PubChem (CID 15971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).