3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine

C9H4Cl2IN3O — CID 81035463

IUPAC3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine
SMILESClc1nnc(Cl)c(Oc2ccc(I)cc2)n1
InChIInChI=1S/C9H4Cl2IN3O/c10-7-8(13-9(11)15-14-7)16-6-3-1-5(12)2-4-6/h1-4H
InChIKeyGLEZHGSQAREDNG-UHFFFAOYSA-N
MW367.96 g/mol
LogP3.58
Rot. Bonds2

About 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine

3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine (PubChem CID 81035463) has the molecular formula C9H4Cl2IN3O and a molecular weight of 367.96 g/mol. Its IUPAC name is 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine.

Molecular Properties

Compound Name3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine
PubChem CID81035463
Molecular FormulaC9H4Cl2IN3O
Molecular Weight367.96 g/mol
Exact Mass366.88
IUPAC Name3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine
SMILESClc1nnc(Cl)c(Oc2ccc(I)cc2)n1
InChIInChI=1S/C9H4Cl2IN3O/c10-7-8(13-9(11)15-14-7)16-6-3-1-5(12)2-4-6/h1-4H
InChIKeyGLEZHGSQAREDNG-UHFFFAOYSA-N
XLogP3.58
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.96
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine?
The IUPAC name of 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine (CID 81035463) is 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine.
What is the SMILES notation for 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine?
The canonical SMILES for 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine is Clc1nnc(Cl)c(Oc2ccc(I)cc2)n1.
What is the InChIKey of 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine?
The InChIKey is GLEZHGSQAREDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2IN3O/c10-7-8(13-9(11)15-14-7)16-6-3-1-5(12)2-4-6/h1-4H.
What are the key properties of 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine?
3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine has a molecular weight of 367.96 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-5-(4-iodophenoxy)-1,2,4-triazine is sourced from PubChem (CID 81035463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).