6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C16H8Cl4N4S — CID 24874046

IUPAC6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)cc1
InChIInChI=1S/C16H8Cl4N4S/c17-9-3-1-8(2-4-9)13-7-25-16-22-21-15(24(16)23-13)11-5-10(18)6-12(19)14(11)20/h1-6H,7H2
InChIKeyJIZBGZCJZLYXDK-UHFFFAOYSA-N
MW430.15 g/mol
LogP5.92
Rot. Bonds2

About 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 24874046) has the molecular formula C16H8Cl4N4S and a molecular weight of 430.15 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID24874046
Molecular FormulaC16H8Cl4N4S
Molecular Weight430.15 g/mol
Exact Mass427.92
IUPAC Name6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESClc1ccc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)cc1
InChIInChI=1S/C16H8Cl4N4S/c17-9-3-1-8(2-4-9)13-7-25-16-22-21-15(24(16)23-13)11-5-10(18)6-12(19)14(11)20/h1-6H,7H2
InChIKeyJIZBGZCJZLYXDK-UHFFFAOYSA-N
XLogP5.92
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.15
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 24874046) is 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is Clc1ccc(C2=Nn3c(nnc3-c3cc(Cl)cc(Cl)c3Cl)SC2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is JIZBGZCJZLYXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl4N4S/c17-9-3-1-8(2-4-9)13-7-25-16-22-21-15(24(16)23-13)11-5-10(18)6-12(19)14(11)20/h1-6H,7H2.
What are the key properties of 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 430.15 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-(2,3,5-trichlorophenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 24874046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).