4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine

C12H9Cl6N3O — CID 22602085

IUPAC4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine
SMILESCOc1ccc(C2=NN(C(Cl)(Cl)Cl)NC(C(Cl)(Cl)Cl)=C2)cc1
InChIInChI=1S/C12H9Cl6N3O/c1-22-8-4-2-7(3-5-8)9-6-10(11(13,14)15)20-21(19-9)12(16,17)18/h2-6,20H,1H3
InChIKeyPYZLGPXVMQPBBP-UHFFFAOYSA-N
MW423.94 g/mol
LogP4.80
Rot. Bonds2

About 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine

4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine (PubChem CID 22602085) has the molecular formula C12H9Cl6N3O and a molecular weight of 423.94 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine
PubChem CID22602085
Molecular FormulaC12H9Cl6N3O
Molecular Weight423.94 g/mol
Exact Mass420.89
IUPAC Name4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine
SMILESCOc1ccc(C2=NN(C(Cl)(Cl)Cl)NC(C(Cl)(Cl)Cl)=C2)cc1
InChIInChI=1S/C12H9Cl6N3O/c1-22-8-4-2-7(3-5-8)9-6-10(11(13,14)15)20-21(19-9)12(16,17)18/h2-6,20H,1H3
InChIKeyPYZLGPXVMQPBBP-UHFFFAOYSA-N
XLogP4.80
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine?
The IUPAC name of 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine (CID 22602085) is 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine?
The canonical SMILES for 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine is COc1ccc(C2=NN(C(Cl)(Cl)Cl)NC(C(Cl)(Cl)Cl)=C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine?
The InChIKey is PYZLGPXVMQPBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl6N3O/c1-22-8-4-2-7(3-5-8)9-6-10(11(13,14)15)20-21(19-9)12(16,17)18/h2-6,20H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine?
4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine has a molecular weight of 423.94 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2,6-bis(trichloromethyl)-1H-triazine is sourced from PubChem (CID 22602085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).