6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

C11H5Cl2F3N4S — CID 4210394

IUPAC6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFC(F)(F)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C11H5Cl2F3N4S/c12-5-1-2-6(7(13)3-5)8-4-21-10-18-17-9(11(14,15)16)20(10)19-8/h1-3H,4H2
InChIKeyBXHOBVCNIWUYEZ-UHFFFAOYSA-N
MW353.16 g/mol
LogP3.96
Rot. Bonds1

About 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (PubChem CID 4210394) has the molecular formula C11H5Cl2F3N4S and a molecular weight of 353.16 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
PubChem CID4210394
Molecular FormulaC11H5Cl2F3N4S
Molecular Weight353.16 g/mol
Exact Mass351.96
IUPAC Name6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
SMILESFC(F)(F)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2
InChIInChI=1S/C11H5Cl2F3N4S/c12-5-1-2-6(7(13)3-5)8-4-21-10-18-17-9(11(14,15)16)20(10)19-8/h1-3H,4H2
InChIKeyBXHOBVCNIWUYEZ-UHFFFAOYSA-N
XLogP3.96
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.16
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The IUPAC name of 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine (CID 4210394) is 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The canonical SMILES for 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is FC(F)(F)c1nnc2n1N=C(c1ccc(Cl)cc1Cl)CS2.
What is the InChIKey of 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
The InChIKey is BXHOBVCNIWUYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2F3N4S/c12-5-1-2-6(7(13)3-5)8-4-21-10-18-17-9(11(14,15)16)20(10)19-8/h1-3H,4H2.
What are the key properties of 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine?
6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine has a molecular weight of 353.16 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-3-(trifluoromethyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine is sourced from PubChem (CID 4210394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).